3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 784721
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H24ClN3O3/c19-15-5-3-14(4-6-15)18(25)7-10-21(11-8-18)16(23)13-2-1-9-22(12-13)17(20)24/h3-6,13,25H,1-2,7-12H2,(H2,20,24)
• InChIKey: LFTSRUTYHDEQNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.955029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52329135
• LogD (pH = 7.4): 0.5232919
• Log P: 0.523292
• 摩尔折射率: 95.8108 cm^3
• 极化性: 37.05564 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.2
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 2