N-(1-benzylpyrrolidin-3-yl)-3-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 739017
• Molecular Formular: C28H36N4O
• Molecular Mass: 444.61164
• Monoisotopic Mass: 444.28891179
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(CCC(=O)NC2CN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H36N4O/c33-28(30-25-14-17-32(21-25)19-23-6-2-1-3-7-23)11-10-22-12-15-31(16-13-22)20-24-18-29-27-9-5-4-8-26(24)27/h1-9,18,22,25,29H,10-17,19-21H2,(H,30,33)
• InChIKey: OYKVHZMTYHYLAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.674409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.295473
• LogD (pH = 7.4): 0.6266441
• Log P: 3.8277383
• Molar Refractivity: 135.1624 cm^3
• Polarizability: 53.788143 Å^3
• Polar Surface Area: 51.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.27
• LOG S: -4.55
• Polar Surface Area: 51.37 Å^2
• Rotatable Bonds: 8