methyl 3-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl]carbamoyl)propanoate

• ChemBase ID: 574981
• Molecular Formular: C25H39N3O3
• Molecular Mass: 429.59546
• Monoisotopic Mass: 429.29914212
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCC(=O)OC)CCCN(C)C)CC1
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCN(CC1)C1Cc2c(C1)cccc2)CCCN(C)C
• InChI: InChI=1S/C25H39N3O3/c1-26(2)13-6-14-28(24(29)9-10-25(30)31-3)19-20-11-15-27(16-12-20)23-17-21-7-4-5-8-22(21)18-23/h4-5,7-8,20,23H,6,9-19H2,1-3H3
• InChIKey: HOXRVXRQRZASPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl]carbamoyl)propanoate
• IUPAC Traditional name: methyl 3-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[3-(dimethylamino)propyl]carbamoyl)propanoate
• Synonyms: methyl 4-{{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}[3-(dimethylamino)propyl]amino}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.648277
• LogD (pH = 7.4): -1.9507496
• Log P: 2.0666215
• Molar Refractivity: 125.4227 cm^3
• Polarizability: 48.73111 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.26
• LOG S: -2.7
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 9