N-[2-(2-methyl-1H-indol-1-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 666293
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)C1CN(C(=O)CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C25H29N3O2/c1-19-17-21-9-5-6-10-23(21)28(19)16-14-26-25(30)22-11-12-24(29)27(18-22)15-13-20-7-3-2-4-8-20/h2-10,17,22H,11-16,18H2,1H3,(H,26,30)
• InChIKey: AJWDZDJJQSYXLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-methylindol-1-yl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.879488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2208753
• LogD (pH = 7.4): 3.2208755
• Log P: 3.2208755
• 摩尔折射率: 119.1499 cm^3
• 极化性: 47.017483 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.48
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7