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

• ChemBase编号: 490823
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• 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/C21H30N4OS/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/h5,9,11,13,16-17H,1-4,6-8,10,12,14-15H2,(H,22,26)(H,23,24)
• InChIKey: AIGWZGTWBZZRPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0873412
• LogD (pH = 7.4): 2.8610554
• Log P: 3.7629366
• 摩尔折射率: 111.187 cm^3
• 极化性: 42.158257 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: 3.83
• LOG S: -5.02
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6