3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 326018
• 分子式: C19H20ClN3S
• 平均质量: 357.9002
• 单一同位素质量: 357.10664634
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2cscc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cscc1
• InChI: InChI=1S/C19H20ClN3S/c20-17-5-3-15(4-6-17)18-10-21-22-19(18)16-2-1-8-23(12-16)11-14-7-9-24-13-14/h3-7,9-10,13,16H,1-2,8,11-12H2,(H,21,22)
• InChIKey: MXIJYJZMJVHZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 3-[4-(4-chlorophenyl)-2H-pyrazol-3-yl]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.394528
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0905877
• LogD (pH = 7.4): 2.5385249
• Log P: 4.405332
• 摩尔折射率: 101.9762 cm^3
• 极化性: 39.958843 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.55
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4