N-[3-(4-chlorophenyl)propyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 744905
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C1(C(=O)NCCCc2ccc(Cl)cc2)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-19-11-8-16(21,9-12-19)15(20)18-10-2-3-13-4-6-14(17)7-5-13/h4-7,21H,2-3,8-12H2,1H3,(H,18,20)
• InChIKey: VVGRUUNUIDBNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chlorophenyl)propyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[3-(4-chlorophenyl)propyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-[3-(4-chlorophenyl)propyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.731939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0758219
• LogD (pH = 7.4): 0.69178414
• Log P: 1.6928406
• 摩尔折射率: 85.3291 cm^3
• 极化性: 33.236286 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5