3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[1-(cyclohexylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 778250
• 分子式: C17H28ClN5O
• 平均质量: 353.89012
• 单一同位素质量: 353.19823822
• SMILES: n1c(n[nH]c1CCC(=O)NC1CN(CC2CCCCC2)CCC1)Cl
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H28ClN5O/c18-17-20-15(21-22-17)8-9-16(24)19-14-7-4-10-23(12-14)11-13-5-2-1-3-6-13/h13-14H,1-12H2,(H,19,24)(H,20,21,22)
• InChIKey: ZJXJOOWYHQGPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[1-(cyclohexylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-[1-(cyclohexylmethyl)piperidin-3-yl]propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[1-(cyclohexylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.3293495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8589846
• LogD (pH = 7.4): 0.53578573
• Log P: 1.3275523
• 摩尔折射率: 97.4463 cm^3
• 极化性: 37.189873 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.17
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6