1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 332108
• 分子式: C21H22ClN3OS
• 平均质量: 399.93688
• 单一同位素质量: 399.11721102
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCCC(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C21H22ClN3OS/c1-24-12-17(20(23-24)15-5-2-7-18(22)11-15)14-25-9-3-6-16(13-25)21(26)19-8-4-10-27-19/h2,4-5,7-8,10-12,16H,3,6,9,13-14H2,1H3
• InChIKey: HEWQDFAAGKMZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.352685
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5306244
• LogD (pH = 7.4): 4.2760305
• Log P: 4.8757615
• 摩尔折射率: 122.008 cm^3
• 极化性: 43.705135 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: 4.58
• LOG S: -4.58
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5