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

• ChemBase编号: 737966
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(CC(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)CCC1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCCN(C1)C(C)C)c[nH]2
• InChI: InChI=1S/C20H29N3O2/c1-14(2)23-10-4-5-16(13-23)20(24)21-9-8-15-12-22-19-7-6-17(25-3)11-18(15)19/h6-7,11-12,14,16,22H,4-5,8-10,13H2,1-3H3,(H,21,24)
• InChIKey: YHDFMEMEAUUPNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.86433524
• LogD (pH = 7.4): 0.25491247
• Log P: 2.563529
• 摩尔折射率: 101.0196 cm^3
• 极化性: 40.32825 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: 2.48
• LOG S: -3.82
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6