N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 474310
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC(C(=O)N(CCOc2ccc(cc2)C)C)C1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CCC(=O)N(C1)Cc1ccccn1)C
• InChI: InChI=1S/C22H27N3O3/c1-17-6-9-20(10-7-17)28-14-13-24(2)22(27)18-8-11-21(26)25(15-18)16-19-5-3-4-12-23-19/h3-7,9-10,12,18H,8,11,13-16H2,1-2H3
• InChIKey: RPRMJGWQJFRMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.835754
• LogD (pH = 7.4): 1.853213
• Log P: 1.8534405
• 摩尔折射率: 106.984 cm^3
• 极化性: 41.567368 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.56
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7