N-ethyl-8-methoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 362219
• Molecular Formular: C25H39N3O3
• Molecular Mass: 429.59546
• Monoisotopic Mass: 429.29914212
• SMILES: C1(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCN(C(=O)C1COc2c(C1)cccc2OC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H39N3O3/c1-4-27(17-19-8-14-28(15-9-19)22-10-12-26(2)13-11-22)25(29)21-16-20-6-5-7-23(30-3)24(20)31-18-21/h5-7,19,21-22H,4,8-18H2,1-3H3
• InChIKey: OSVWEVAFMBQPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-8-methoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-ethyl-8-methoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-ethyl-8-methoxy-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.0523233
• LogD (pH = 7.4): -0.7258834
• Log P: 2.0324428
• Molar Refractivity: 125.0653 cm^3
• Polarizability: 48.745945 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.43
• LOG S: -2.01
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4