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

• ChemBase编号: 325119
• 分子式: C21H25ClN4O2
• 平均质量: 400.9018
• 单一同位素质量: 400.16660374
• SMILES: N1(C(=O)CCC(C(=O)NCCNc2cnccc2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCNc1cccnc1
• InChI: InChI=1S/C21H25ClN4O2/c22-18-6-3-16(4-7-18)9-13-26-15-17(5-8-20(26)27)21(28)25-12-11-24-19-2-1-10-23-14-19/h1-4,6-7,10,14,17,24H,5,8-9,11-13,15H2,(H,25,28)
• InChIKey: MWUDLLBZGKXVFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(pyridin-3-ylamino)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(3-pyridinylamino)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.180941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2815369
• LogD (pH = 7.4): 1.552644
• Log P: 1.5580264
• 摩尔折射率: 110.8587 cm^3
• 极化性: 42.143776 Å^3
• 极化表面积: 74.33 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: 0.76
• LOG S: -2.77
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8