5-methoxy-3-methyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 406148
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H27N3O2/c1-13-6-4-5-9-23(13)15-11-22(12-15)20(24)19-14(2)17-10-16(25-3)7-8-18(17)21-19/h7-8,10,13,15,21H,4-6,9,11-12H2,1-3H3
• InChIKey: YMDRUOMCDRVYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• 别名: 5-methoxy-3-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.789229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46175468
• LogD (pH = 7.4): 2.2095315
• Log P: 2.8195794
• 摩尔折射率: 99.6793 cm^3
• 极化性: 39.302444 Å^3
• 极化表面积: 48.57 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: 1.7
• LOG S: -3.14
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3