3,5,7-trimethyl-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 649489
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C23H27N3O2/c1-15-11-16(2)21-20(12-15)17(3)22(25-21)23(27)26-9-6-19(7-10-26)28-14-18-5-4-8-24-13-18/h4-5,8,11-13,19,25H,6-7,9-10,14H2,1-3H3
• InChIKey: IEIBPGYTKAWUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-indole
• 别名: 3,5,7-trimethyl-2-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

Provided by Chembridge

• Log P: 2.11
• LOG S: -2.45
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 111.9486 cm^3
• 极化性: 43.37846 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
• Acid pKa: 14.05694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2381032
• LogD (pH = 7.4): 3.297427
• Log P: 3.2982523