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

• ChemBase编号: 322047
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C1CN(C(=O)N)CCC1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H24N4O2/c1-11-12(2)21-16-6-5-13(8-15(11)16)9-20-17(23)14-4-3-7-22(10-14)18(19)24/h5-6,8,14,21H,3-4,7,9-10H2,1-2H3,(H2,19,24)(H,20,23)
• InChIKey: FHTKRGBBWGLYET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.492412
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.2654876
• LogD (pH = 7.4): 1.2654877
• Log P: 1.2654877
• 摩尔折射率: 93.7728 cm^3
• 极化性: 36.60546 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.09
• LOG S: -3.26
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3