3,5-dimethyl-2-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 648432
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C22H23N3O2/c1-14-8-9-18-17(12-14)15(2)20(24-18)22(27)25-11-5-6-16(13-25)21(26)19-7-3-4-10-23-19/h3-4,7-10,12,16,24H,5-6,11,13H2,1-2H3
• InChIKey: OWWNPUVSQKCYOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-[3-(pyridine-2-carbonyl)piperidine-1-carbonyl]-1H-indole
• 别名: {1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}(2-pyridinyl)methanone

理论计算性质

JChem

• Acid pKa: 13.735151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4676802
• LogD (pH = 7.4): 3.4682715
• Log P: 3.4682791
• 摩尔折射率: 105.4923 cm^3
• 极化性: 40.980606 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3