N3-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 720963
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1CN(C(=O)N)CCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CCCN(C1)C(=O)N)C
• InChI: InChI=1S/C20H28N4O2/c1-4-17-13(3)16-9-12(2)8-15(18(16)23-17)10-22-19(25)14-6-5-7-24(11-14)20(21)26/h8-9,14,23H,4-7,10-11H2,1-3H3,(H2,21,26)(H,22,25)
• InChIKey: KHMSCFYYECEVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.51465
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.3014314
• LogD (pH = 7.4): 2.3014314
• Log P: 2.3014314
• 摩尔折射率: 103.338 cm^3
• 极化性: 40.21228 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.93
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3