2-(1H-indol-3-yl)-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}acetamide

• ChemBase编号: 766671
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCCC1CN(C(C)C)CCC1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C20H29N3O/c1-15(2)23-11-5-6-16(14-23)9-10-21-20(24)12-17-13-22-19-8-4-3-7-18(17)19/h3-4,7-8,13,15-16,22H,5-6,9-12,14H2,1-2H3,(H,21,24)
• InChIKey: BUEDIQQIVWFUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-[2-(1-isopropylpiperidin-3-yl)ethyl]acetamide
• 别名: 2-(1H-indol-3-yl)-N-[2-(1-isopropylpiperidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.829609
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.6254425
• LogD (pH = 7.4): 0.3067065
• Log P: 2.8318481
• 摩尔折射率: 99.2085 cm^3
• 极化性: 39.684414 Å^3
• 极化表面积: 48.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.78
• 极化表面积: 48.13 Å^2