1,7-dimethyl-2-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 636478
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H23N3O2/c1-15-7-5-8-16-13-19(24(2)20(15)16)22(27)25-12-6-9-17(14-25)21(26)18-10-3-4-11-23-18/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3
• InChIKey: YJFQUVMULIPBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-2-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 1,7-dimethyl-2-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]indole
• 别名: {1-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.278317
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.177935
• LogD (pH = 7.4): 3.1785264
• Log P: 3.1785338
• 摩尔折射率: 105.3478 cm^3
• 极化性: 40.978207 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.53
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3