N-[(2-chlorophenyl)methyl]-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 441823
• Molecular Formular: C24H28ClN3O
• Molecular Mass: 409.95162
• Monoisotopic Mass: 409.19209021
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H28ClN3O/c25-22-9-3-1-7-19(22)14-27-24(29)12-11-18-6-5-13-28(16-18)17-20-15-26-23-10-4-2-8-21(20)23/h1-4,7-10,15,18,26H,5-6,11-14,16-17H2,(H,27,29)
• InChIKey: JNNOUAUIUYISJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(1H-indol-3-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(1H-indol-3-ylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062277
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1704674
• LogD (pH = 7.4): 2.4922469
• Log P: 4.5428905
• Molar Refractivity: 119.3045 cm^3
• Polarizability: 47.433815 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.65
• LOG S: -5.18
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 7