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

• ChemBase编号: 637720
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(nn(c(c1)C)C)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-14-11-17(20-21(14)2)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: WABZXNPXVPKJJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.349713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5432184
• LogD (pH = 7.4): 1.0486803
• Log P: 2.6593263
• 摩尔折射率: 104.6895 cm^3
• 极化性: 35.66968 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: -4.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4