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

• ChemBase编号: 528209
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C20H26ClN3O/c1-4-24-13-17(15(3)22-24)12-23-9-5-6-16(11-23)20(25)19-8-7-18(21)10-14(19)2/h7-8,10,13,16H,4-6,9,11-12H2,1-3H3
• InChIKey: CEBWFLSZYMTKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine
• 别名: (4-chloro-2-methylphenyl){1-[(1-ethyl-3-methyl-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): 1.7293332
• LogD (pH = 7.4): 3.4407682
• Log P: 3.9314039
• 摩尔折射率: 114.7352 cm^3
• 极化性: 39.461456 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: 4.28
• LOG S: -4.27
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4