1-ethyl-N-methyl-6-oxo-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 505281
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)CN(C(=O)CC1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C22H26N2O3/c1-3-24-16-18(11-14-21(24)25)22(26)23(2)15-17-9-12-20(13-10-17)27-19-7-5-4-6-8-19/h4-10,12-13,18H,3,11,14-16H2,1-2H3
• InChIKey: YUYWDUFWMTXHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-6-oxo-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-6-oxo-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-ethyl-N-methyl-6-oxo-N-(4-phenoxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.689265
• LogD (pH = 7.4): 2.6892653
• Log P: 2.6892653
• 摩尔折射率: 105.0591 cm^3
• 极化性: 40.75469 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6