1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 348607
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ccncc2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCCc1ccncc1
• InChI: InChI=1S/C22H26ClN3O2/c23-20-6-3-18(4-7-20)11-15-26-16-19(5-8-21(26)27)22(28)25-12-1-2-17-9-13-24-14-10-17/h3-4,6-7,9-10,13-14,19H,1-2,5,8,11-12,15-16H2,(H,25,28)
• InChIKey: YHWNCPMMLZLLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[3-(pyridin-4-yl)propyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[3-(4-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.220912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.62453
• LogD (pH = 7.4): 2.7394872
• Log P: 2.7412305
• 摩尔折射率: 110.5445 cm^3
• 极化性: 42.832115 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.7
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8