1-{2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 680472
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C21H30N4O2/c1-13-9-14(2)20-18(10-13)17(15(3)24-20)11-19(26)23-6-8-25-7-4-5-16(12-25)21(22)27/h9-10,16,24H,4-8,11-12H2,1-3H3,(H2,22,27)(H,23,26)
• InChIKey: PCKRHOSZPZSCIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]amino}ethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.801198
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0259918
• LogD (pH = 7.4): 0.73519534
• Log P: 1.7936137
• 摩尔折射率: 108.4723 cm^3
• 极化性: 42.452473 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