N-(2-phenylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 433175
• 分子式: C28H32N4O
• 平均质量: 440.57988
• 单一同位素质量: 440.25761166
• SMILES: C(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C28H32N4O/c33-28(29-27-16-8-7-15-26(27)23-10-3-1-4-11-23)32-17-9-14-25(22-32)31-20-18-30(19-21-31)24-12-5-2-6-13-24/h1-8,10-13,15-16,25H,9,14,17-22H2,(H,29,33)
• InChIKey: LNPVJWNAAMDRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-phenylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• 别名: N-2-biphenylyl-3-(4-phenyl-1-piperazinyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.775628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0024781
• LogD (pH = 7.4): 4.7109227
• Log P: 5.194437
• 摩尔折射率: 136.3062 cm^3
• 极化性: 52.907383 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.35
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4