N1,N1-dimethyl-N3-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 725394
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(N1CC(C(=O)NCCc2c([nH]c3c2cccc3)C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H28N4O2/c1-14-16(17-8-4-5-9-18(17)22-14)10-11-21-19(25)15-7-6-12-24(13-15)20(26)23(2)3/h4-5,8-9,15,22H,6-7,10-13H2,1-3H3,(H,21,25)
• InChIKey: KGEJXQJEAICNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.839097
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4880794
• LogD (pH = 7.4): 1.4880795
• Log P: 1.4880795
• 摩尔折射率: 103.28 cm^3
• 极化性: 40.37192 Å^3
• 极化表面积: 68.44 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: 2
• Log P: 2.02
• LOG S: -3.52
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4