4-chloro-2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 404596
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C20H23ClN4O/c1-3-24-12-9-22-19(24)14-7-10-25(11-8-14)20(26)18-13-15-16(21)5-4-6-17(15)23(18)2/h4-6,9,12-14H,3,7-8,10-11H2,1-2H3
• InChIKey: FSPRWNZSQWXESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 4-chloro-2-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1-methylindole
• 别名: 4-chloro-2-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2899966
• LogD (pH = 7.4): 2.9417021
• Log P: 2.972503
• 摩尔折射率: 104.4323 cm^3
• 极化性: 40.492126 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.32
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3