1-(carbamoylmethyl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 779118
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CN(CC(=O)N)CCC1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C20H28N4O2/c1-3-17-13(2)16-9-14(6-7-18(16)23-17)10-22-20(26)15-5-4-8-24(11-15)12-19(21)25/h6-7,9,15,23H,3-5,8,10-12H2,1-2H3,(H2,21,25)(H,22,26)
• InChIKey: SOPDPMRGCRVUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574657
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5407962
• LogD (pH = 7.4): 1.1405271
• Log P: 1.565702
• 摩尔折射率: 103.2557 cm^3
• 极化性: 40.685246 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: -3.18
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 6