N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 775400
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1cnn(c1)CCCC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCCn1cncn1
• InChI: InChI=1S/C18H31N5O/c24-18(9-5-11-23-15-19-14-20-23)21-17-8-4-10-22(13-17)12-16-6-2-1-3-7-16/h14-17H,1-13H2,(H,21,24)
• InChIKey: QWUTZGCCCZNUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.624165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5997156
• LogD (pH = 7.4): -0.18582594
• Log P: 1.7334692
• 摩尔折射率: 107.3687 cm^3
• 极化性: 36.997894 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.98
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7