2-(2-ethoxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 653376
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1cnccc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CC(=O)N(C1CCN(CC1)C)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-3-27-21-9-5-4-8-19(21)15-22(26)25(17-18-7-6-12-23-16-18)20-10-13-24(2)14-11-20/h4-9,12,16,20H,3,10-11,13-15,17H2,1-2H3
• InChIKey: UUULIELGCOODEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(2-ethoxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(2-ethoxyphenyl)-N-(1-methyl-4-piperidinyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9115464
• LogD (pH = 7.4): 0.9110246
• Log P: 1.9841471
• 摩尔折射率: 108.0998 cm^3
• 极化性: 41.963146 Å^3
• 极化表面积: 45.67 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: 2.32
• LOG S: -2.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7