4-(4-chlorophenoxy)-N-(pentan-3-yl)piperidine-4-carboxamide

• ChemBase编号: 623115
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C17H25ClN2O2/c1-3-14(4-2)20-16(21)17(9-11-19-12-10-17)22-15-7-5-13(18)6-8-15/h5-8,14,19H,3-4,9-12H2,1-2H3,(H,20,21)
• InChIKey: YFJNAMMFAKIAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-(pentan-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-(pentan-3-yl)piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(1-ethylpropyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.426583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18249078
• LogD (pH = 7.4): 0.828273
• Log P: 3.0046692
• 摩尔折射率: 88.5411 cm^3
• 极化性: 35.127174 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.2
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6