N-{[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 314735
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C26H29N3O2/c1-18-15-19(2)28-24(18)26(31)29-14-6-7-20(17-29)16-27-25(30)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-5,8-13,15,20,28H,6-7,14,16-17H2,1-2H3,(H,27,30)
• InChIKey: JKVPMBRNUILDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68818
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0176873
• LogD (pH = 7.4): 4.017688
• Log P: 4.017688
• Molar Refractivity: 125.1085 cm^3
• Polarizability: 48.114723 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.86
• LOG S: -6.48
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5