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

• ChemBase编号: 657560
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c2cc(C(=O)NC3CN(CC4CCCCC4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(18-8-4-10-20(12-18)26-15-22-23-16-26)24-19-9-5-11-25(14-19)13-17-6-2-1-3-7-17/h4,8,10,12,15-17,19H,1-3,5-7,9,11,13-14H2,(H,24,27)
• InChIKey: VGGGQOGHLNRMBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.296545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83697367
• LogD (pH = 7.4): 0.6576488
• Log P: 2.4487674
• 摩尔折射率: 119.173 cm^3
• 极化性: 41.53469 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.72
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5