3,4,7-trimethyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 643379
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H29N3O/c1-13-8-9-14(2)19-18(13)16(4)20(22-19)21(25)23-11-17(12-23)24-10-6-5-7-15(24)3/h8-9,15,17,22H,5-7,10-12H2,1-4H3
• InChIKey: AKGCKBQXDFAVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.196977
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6306459
• LogD (pH = 7.4): 3.3812277
• Log P: 4.004093
• 摩尔折射率: 103.2985 cm^3
• 极化性: 40.33683 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: 2.71
• LOG S: -3.99
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2