N-[2-(3-methoxyphenyl)phenyl]-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 554654
• 分子式: C29H29N3O2
• 平均质量: 451.55946
• 单一同位素质量: 451.22597718
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2nc3c(cc2)cccc3)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C29H29N3O2/c1-34-25-9-6-8-23(19-25)26-10-3-5-12-28(26)31-29(33)22-15-17-32(18-16-22)20-24-14-13-21-7-2-4-11-27(21)30-24/h2-14,19,22H,15-18,20H2,1H3,(H,31,33)
• InChIKey: KTXFSJSDCXMTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-(3'-methoxy-2-biphenylyl)-1-(2-quinolinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8573208
• LogD (pH = 7.4): 4.591881
• Log P: 5.150736
• 摩尔折射率: 136.2584 cm^3
• 极化性: 55.01889 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.6
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5