N-[1-(cyclohexylmethyl)piperidin-3-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 392986
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(nc(c1)C)C)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NC1CCCN(C1)CC1CCCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-14-11-17(21(2)20-14)18(23)19-16-9-6-10-22(13-16)12-15-7-4-3-5-8-15/h11,15-16H,3-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: WJLSVXJUIPQDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.545649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1110942
• LogD (pH = 7.4): 0.4464477
• Log P: 2.1252859
• 摩尔折射率: 104.3808 cm^3
• 极化性: 35.665882 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4