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

• ChemBase编号: 787971
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cn(nc1C)C
• InChI: InChI=1S/C19H24ClN3O/c1-13-9-17(20)6-7-18(13)19(24)15-5-4-8-23(11-15)12-16-10-22(3)21-14(16)2/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3
• InChIKey: NVSQWJKQBCSVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.556877
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3250802
• LogD (pH = 7.4): 3.0492537
• Log P: 3.574596
• 摩尔折射率: 109.9866 cm^3
• 极化性: 37.620724 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.85
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4