1-[2-(4-methoxyphenyl)ethyl]-N-methyl-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 427938
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(C1CN(C(=O)CC1)CCc1ccc(cc1)OC)N(C1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H30N2O4/c1-22(18-10-13-27-14-11-18)21(25)17-5-8-20(24)23(15-17)12-9-16-3-6-19(26-2)7-4-16/h3-4,6-7,17-18H,5,8-15H2,1-2H3
• InChIKey: IYIBSDWEUVCUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.92434484
• LogD (pH = 7.4): 0.9243461
• Log P: 0.9243461
• 摩尔折射率: 103.7634 cm^3
• 极化性: 40.28996 Å^3
• 极化表面积: 59.08 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: 1.08
• LOG S: -1.51
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5