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

• ChemBase编号: 527661
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C19H26N4O2/c1-13-15-7-3-4-8-16(15)21-17(13)11-22(2)19(25)14-6-5-9-23(10-14)12-18(20)24/h3-4,7-8,14,21H,5-6,9-12H2,1-2H3,(H2,20,24)
• InChIKey: WSHZSHIQZSWSPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9613085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1925789
• LogD (pH = 7.4): 0.51231813
• Log P: 0.9872954
• 摩尔折射率: 98.3562 cm^3
• 极化性: 38.924072 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.05
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 5