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

• ChemBase编号: 463733
• 分子式: C29H29N3O2
• 平均质量: 451.55946
• 单一同位素质量: 451.22597718
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2c3c(ncc2)cccc3)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C29H29N3O2/c1-34-24-14-12-21(13-15-24)25-8-3-5-11-28(25)31-29(33)23-7-6-18-32(20-23)19-22-16-17-30-27-10-4-2-9-26(22)27/h2-5,8-17,23H,6-7,18-20H2,1H3,(H,31,33)
• InChIKey: XEBGMTUWQHDLNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.874768
• LogD (pH = 7.4): 3.2553468
• Log P: 5.2251716
• 摩尔折射率: 136.6266 cm^3
• 极化性: 55.015553 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: 4.5
• LOG S: -5.38
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5