4-(4-chlorophenoxy)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 509940
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C18H24ClN5O2/c1-2-11-24-13-22-23-16(24)12-21-17(25)18(7-9-20-10-8-18)26-15-5-3-14(19)4-6-15/h3-6,13,20H,2,7-12H2,1H3,(H,21,25)
• InChIKey: VPAKOLXUTPMVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.928969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.17928
• LogD (pH = 7.4): -1.1681964
• Log P: 1.0079657
• 摩尔折射率: 101.6056 cm^3
• 极化性: 38.76932 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 0.75
• LOG S: -2.6
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7