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

• ChemBase编号: 754463
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H24N4OS/c26-21(19-9-5-11-27-19)22-12-16-6-4-10-25(14-16)15-18-13-23-24-20(18)17-7-2-1-3-8-17/h1-3,5,7-9,11,13,16H,4,6,10,12,14-15H2,(H,22,26)(H,23,24)
• InChIKey: PMEVRQJPNUWJFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.50372803
• LogD (pH = 7.4): 2.199359
• Log P: 3.5511398
• 摩尔折射率: 110.1575 cm^3
• 极化性: 42.867867 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.54
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6