3-(5-chloro-2-methoxybenzoyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 567054
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)c2c(ccc(c2)Cl)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cn(nc1C)CC)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-4-24-13-16(14(2)22-24)12-23-9-5-6-15(11-23)20(25)18-10-17(21)7-8-19(18)26-3/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3
• InChIKey: CZXCKUDUPFGUKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxybenzoyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(5-chloro-2-methoxybenzoyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine
• 别名: (5-chloro-2-methoxyphenyl){1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.863078
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3242897
• LogD (pH = 7.4): 2.9375021
• Log P: 3.2603114
• 摩尔折射率: 116.1572 cm^3
• 极化性: 40.21529 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.7
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4