N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-N-(2-phenylethyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 330410
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(C(=O)c1cnccc1)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)C(=O)c1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24-13-9-19(10-14-24)17-25(15-11-18-6-3-2-4-7-18)22(27)21(26)20-8-5-12-23-16-20/h2-8,12,16,19H,9-11,13-15,17H2,1H3
• InChIKey: XDUPMKJHRCTIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-N-(2-phenylethyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-N-(2-phenylethyl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-N-(2-phenylethyl)-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27396375
• LogD (pH = 7.4): 1.5027275
• Log P: 2.4137657
• 摩尔折射率: 107.3511 cm^3
• 极化性: 41.33914 Å^3
• 极化表面积: 53.51 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: 2.59
• LOG S: -4.08
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7