2,3-dimethyl-7-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 756812
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(N2C(C)CCCC2)C1)C)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H27N3O/c1-13-7-4-5-10-23(13)16-11-22(12-16)20(24)18-9-6-8-17-14(2)15(3)21-19(17)18/h6,8-9,13,16,21H,4-5,7,10-12H2,1-3H3
• InChIKey: FFATUVYNJOQZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• 别名: 2,3-dimethyl-7-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.082886
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.795603
• LogD (pH = 7.4): 2.559061
• Log P: 3.2568107
• 摩尔折射率: 98.4883 cm^3
• 极化性: 38.565666 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.81
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2