1-(carbamoylmethyl)-N-[2-(7-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 784758
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: [nH]1c2c(c(c1)CCNC(=O)C1CN(CC(=O)N)CCC1)cccc2C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C19H26N4O2/c1-13-4-2-6-16-14(10-22-18(13)16)7-8-21-19(25)15-5-3-9-23(11-15)12-17(20)24/h2,4,6,10,15,22H,3,5,7-9,11-12H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: FUWIKTMWDJAQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(7-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(7-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(7-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.682234
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9645283
• LogD (pH = 7.4): 0.7134225
• Log P: 1.1322794
• 摩尔折射率: 98.337 cm^3
• 极化性: 38.92559 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: 1.62
• LOG S: -3.08
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 6