1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 732976
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C24H35N3O2/c1-15(2)27-19(6)22(18(5)25-27)14-26-10-8-9-20(13-26)23(28)21-11-16(3)24(29-7)17(4)12-21/h11-12,15,20H,8-10,13-14H2,1-7H3
• InChIKey: ZCJTVNHYGALHJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: {1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.731796
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8328196
• LogD (pH = 7.4): 3.597193
• Log P: 4.299246
• 摩尔折射率: 131.0033 cm^3
• 极化性: 45.486233 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: 4.74
• LOG S: -5.03
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4