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

• ChemBase编号: 450338
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n(c2c1cccc2)CC(=O)N)C)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1c2ccccc2n(c1C)CC(=O)N
• InChI: InChI=1S/C21H30N4O2/c1-15-19(18-8-3-4-9-20(18)25(15)14-21(22)27)13-24-12-6-5-7-17(24)10-11-23-16(2)26/h3-4,8-9,17H,5-7,10-14H2,1-2H3,(H2,22,27)(H,23,26)
• InChIKey: KIDMQEZBSNCBAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.926599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.328871
• LogD (pH = 7.4): -1.2128508
• Log P: 1.0996383
• 摩尔折射率: 107.7116 cm^3
• 极化性: 42.608562 Å^3
• 极化表面积: 80.36 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: 2
• Log P: 2.17
• LOG S: -3.76
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 7