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

• ChemBase编号: 776839
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1CN(C(=O)N)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-15-11-19(13-26-23(29)18-9-6-10-28(14-18)24(25)30)22-20(12-15)16(2)21(27-22)17-7-4-3-5-8-17/h3-5,7-8,11-12,18,27H,6,9-10,13-14H2,1-2H3,(H2,25,30)(H,26,29)
• InChIKey: NILLKUNUHFCTAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401622
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.146574
• LogD (pH = 7.4): 3.1465743
• Log P: 3.1465743
• 摩尔折射率: 118.678 cm^3
• 极化性: 47.58773 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: 2.94
• LOG S: -4.98
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4