N-[3-(3-methoxyphenyl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-2-carboxamide

• ChemBase ID: 409831
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: N1(C(=O)CCN2C(=O)CCC2)C(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)CCN1CCCC1=O
• InChI: InChI=1S/C26H31N3O4/c1-33-22-10-5-8-20(18-22)19-7-4-9-21(17-19)27-26(32)23-11-2-3-15-29(23)25(31)13-16-28-14-6-12-24(28)30/h4-5,7-10,17-18,23H,2-3,6,11-16H2,1H3,(H,27,32)
• InChIKey: VVLHHGRRUVMNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methoxyphenyl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-2-carboxamide
• IUPAC Traditional name: N-[3-(3-methoxyphenyl)phenyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-2-carboxamide
• Synonyms: N-(3'-methoxy-3-biphenylyl)-1-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.463634
• LogD (pH = 7.4): 2.4636335
• Log P: 2.463634
• Molar Refractivity: 127.4028 cm^3
• Polarizability: 49.883965 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -4.58
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6