1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 342086
• 分子式: C20H24ClN3O3
• 平均质量: 389.87586
• 单一同位素质量: 389.15061932
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2onc(c2)C)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H24ClN3O3/c1-14-11-18(27-22-14)13-23(2)20(26)16-5-8-19(25)24(12-16)10-9-15-3-6-17(21)7-4-15/h3-4,6-7,11,16H,5,8-10,12-13H2,1-2H3
• InChIKey: RZUZUXLTRCMQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8652612
• LogD (pH = 7.4): 1.8652657
• Log P: 1.8652657
• 摩尔折射率: 104.1531 cm^3
• 极化性: 39.676895 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.36
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6