1-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 606178
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(CC(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)CCC1)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCCN(C1)C1CCCC1)c[nH]2
• InChI: InChI=1S/C22H31N3O2/c1-27-19-8-9-21-20(13-19)16(14-24-21)10-11-23-22(26)17-5-4-12-25(15-17)18-6-2-3-7-18/h8-9,13-14,17-18,24H,2-7,10-12,15H2,1H3,(H,23,26)
• InChIKey: NVOLFXPNXMTKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.817491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.32843354
• LogD (pH = 7.4): 0.44300097
• Log P: 3.1448479
• 摩尔折射率: 108.2654 cm^3
• 极化性: 43.282795 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: 3.1
• LOG S: -4.54
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6