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

• ChemBase编号: 411682
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C21H29N3O/c1-14-8-7-10-18-16(3)20(22(4)19(14)18)21(25)23-12-17(13-23)24-11-6-5-9-15(24)2/h7-8,10,15,17H,5-6,9,11-13H2,1-4H3
• InChIKey: BLDFRJGEPZDAGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3574727
• LogD (pH = 7.4): 3.1050742
• Log P: 3.714348
• 摩尔折射率: 103.154 cm^3
• 极化性: 40.334156 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.65
• LOG S: -3.94
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2