N-benzyl-3-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-methylpropanamide

• ChemBase ID: 545447
• Molecular Formular: C25H31N3O
• Molecular Mass: 389.53314
• Monoisotopic Mass: 389.24671263
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H31N3O/c1-27(18-21-7-3-2-4-8-21)25(29)12-11-20-13-15-28(16-14-20)19-23-17-22-9-5-6-10-24(22)26-23/h2-10,17,20,26H,11-16,18-19H2,1H3
• InChIKey: PGSJJHMTACMWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-methylpropanamide
• IUPAC Traditional name: N-benzyl-3-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-N-methylpropanamide
• Synonyms: N-benzyl-3-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8514503
• LogD (pH = 7.4): 2.4845707
• Log P: 4.004569
• Molar Refractivity: 119.3509 cm^3
• Polarizability: 47.471138 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.95
• LOG S: -5.14
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 7