1-{2-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 502201
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C21H30N4O2/c1-13-6-7-14(2)20-19(13)17(15(3)24-20)11-18(26)23-8-10-25-9-4-5-16(12-25)21(22)27/h6-7,16,24H,4-5,8-12H2,1-3H3,(H2,22,27)(H,23,26)
• InChIKey: FYIXGUDQDWIQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.807982
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.021006
• LogD (pH = 7.4): 0.74091667
• Log P: 1.7936137
• 摩尔折射率: 108.4723 cm^3
• 极化性: 42.45275 Å^3
• 极化表面积: 91.22 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: 3
• Log P: 1.1
• LOG S: -2.84
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 6