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

• ChemBase编号: 756899
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-15-8-9-20-19(12-15)16(2)21(24-20)22(26)25-11-5-7-18(13-25)27-14-17-6-3-4-10-23-17/h3-4,6,8-10,12,18,24H,5,7,11,13-14H2,1-2H3
• InChIKey: AMJSGJBPSKNHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-indole
• 别名: 3,5-dimethyl-2-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.745202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3155663
• LogD (pH = 7.4): 3.323602
• Log P: 3.3237057
• 摩尔折射率: 106.1644 cm^3
• 极化性: 41.61379 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.9
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4