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

• ChemBase编号: 536924
• 分子式: C28H29N3O2
• 平均质量: 439.54876
• 单一同位素质量: 439.22597718
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(C(=O)Nc2c(c3cc(OC)ccc3)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C28H29N3O2/c1-33-24-9-6-8-21(18-24)25-10-3-5-12-27(25)30-28(32)20-13-15-31(16-14-20)19-23-17-22-7-2-4-11-26(22)29-23/h2-12,17-18,20,29H,13-16,19H2,1H3,(H,30,32)
• InChIKey: ICYXJDFOXFDGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.354388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0808146
• LogD (pH = 7.4): 3.8370636
• Log P: 4.930372
• 摩尔折射率: 133.8233 cm^3
• 极化性: 53.601204 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -5.71
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5