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

• ChemBase编号: 840341
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)c2c(ccc(c2)Cl)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cnn(c1C)C)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-13-15(10-21-22(13)2)12-23-8-4-5-14(11-23)19(24)17-9-16(20)6-7-18(17)25-3/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3
• InChIKey: LWWCDYUMDLMLCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2-methoxybenzoyl)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(5-chloro-2-methoxybenzoyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: (5-chloro-2-methoxyphenyl){1-[(1,5-dimethyl-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): 0.9648331
• LogD (pH = 7.4): 2.6086113
• Log P: 2.9716945
• 摩尔折射率: 111.9668 cm^3
• 极化性: 38.378414 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.45
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4