N-[(1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 446572
• 分子式: C21H23ClN4OS
• 平均质量: 414.95152
• 单一同位素质量: 414.12811006
• SMILES: n1(ncc(c1)CN1CC(CNC(=O)c2sccc2)CCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4OS/c22-18-6-1-2-7-19(18)26-15-17(12-24-26)14-25-9-3-5-16(13-25)11-23-21(27)20-8-4-10-28-20/h1-2,4,6-8,10,12,15-16H,3,5,9,11,13-14H2,(H,23,27)
• InChIKey: WJVCRWDGXYHXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3976189
• LogD (pH = 7.4): 3.1657624
• Log P: 3.9037435
• 摩尔折射率: 114.8724 cm^3
• 极化性: 44.065445 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6