5-chloro-3-methyl-2-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1H-indole

• ChemBase编号: 574021
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CC2N(CC1)CCCC2
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C18H22ClN3O/c1-12-15-10-13(19)5-6-16(15)20-17(12)18(23)22-9-8-21-7-3-2-4-14(21)11-22/h5-6,10,14,20H,2-4,7-9,11H2,1H3
• InChIKey: VJHSYUMIJXZMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-2-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}-1H-indole
• IUPAC传统名: 5-chloro-3-methyl-2-{octahydropyrido[1,2-a]piperazine-2-carbonyl}-1H-indole
• 别名: 2-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 13.40024
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2755495
• LogD (pH = 7.4): 2.866682
• Log P: 3.1647203
• 摩尔折射率: 93.6021 cm^3
• 极化性: 36.79858 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.61
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1