1-{2-[4-(4-chlorophenyl)butanamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 413676
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: C1(C(=O)N)CN(CCNC(=O)CCCc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(NCCN1CCCC(C1)C(=O)N)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H26ClN3O2/c19-16-8-6-14(7-9-16)3-1-5-17(23)21-10-12-22-11-2-4-15(13-22)18(20)24/h6-9,15H,1-5,10-13H2,(H2,20,24)(H,21,23)
• InChIKey: GIEFUOJBTIFACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-chlorophenyl)butanamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[4-(4-chlorophenyl)butanamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[4-(4-chlorophenyl)butanoyl]amino}ethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.161787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8438827
• LogD (pH = 7.4): 0.9193219
• Log P: 1.9616296
• 摩尔折射率: 96.1605 cm^3
• 极化性: 37.512276 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.43
• LOG S: -2.99
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8