1,3,7-trimethyl-2-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 786457
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H26N4O/c1-14-6-5-7-17-15(2)19(24(4)18(14)17)21(26)25-11-8-16(9-12-25)20-22-10-13-23(20)3/h5-7,10,13,16H,8-9,11-12H2,1-4H3
• InChIKey: JCLYSXXRGQGREA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.342603
• LogD (pH = 7.4): 3.0058596
• Log P: 3.0384932
• 摩尔折射率: 104.9613 cm^3
• 极化性: 40.317963 Å^3
• 极化表面积: 43.06 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: 1.45
• LOG S: -2.99
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2