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

• ChemBase编号: 511217
• 分子式: C19H21ClF3N3O
• 平均质量: 399.8377496
• 单一同位素质量: 399.13252465
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H21ClF3N3O/c1-12-16(18(20)25(2)24-12)11-26-8-4-6-14(10-26)17(27)13-5-3-7-15(9-13)19(21,22)23/h3,5,7,9,14H,4,6,8,10-11H2,1-2H3
• InChIKey: UZMZEDKZDCJMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.358978
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.138235
• LogD (pH = 7.4): 3.5065978
• Log P: 3.6540337
• 摩尔折射率: 110.9202 cm^3
• 极化性: 36.998043 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.93
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4