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

• ChemBase编号: 851516
• 分子式: C21H28ClN3O2
• 平均质量: 389.91892
• 单一同位素质量: 389.18700483
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C21H28ClN3O2/c1-13-9-17(10-14(2)20(13)27-5)19(26)16-7-6-8-25(11-16)12-18-15(3)23-24(4)21(18)22/h9-10,16H,6-8,11-12H2,1-5H3
• InChIKey: VKEVUCGRBVMJTC-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-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: {1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.731787
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0378642
• LogD (pH = 7.4): 3.468266
• Log P: 3.645357
• 摩尔折射率: 121.4921 cm^3
• 极化性: 41.94605 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: 4.62
• LOG S: -4.38
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4