N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase ID: 455594
• Molecular Formular: C26H39N3O3
• Molecular Mass: 441.60616
• Monoisotopic Mass: 441.29914212
• SMILES: C1(=C(OCCO1)C)C(=O)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)C1=C(C)OCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H39N3O3/c1-20-25(32-16-15-31-20)26(30)29(12-6-11-27(2)3)19-21-9-13-28(14-10-21)24-17-22-7-4-5-8-23(22)18-24/h4-5,7-8,21,24H,6,9-19H2,1-3H3
• InChIKey: COMKXFZXJZYBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.84534
• LogD (pH = 7.4): -2.1478064
• Log P: 1.8695569
• Molar Refractivity: 131.7056 cm^3
• Polarizability: 50.22362 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.74
• LOG S: -2.88
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7