N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 404959
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(c1cc(c(cc1)C)C)(NC(=O)CC1CCN(CC1)CC)c1cnccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C23H31N3O/c1-4-26-12-9-19(10-13-26)15-22(27)25-23(21-6-5-11-24-16-21)20-8-7-17(2)18(3)14-20/h5-8,11,14,16,19,23H,4,9-10,12-13,15H2,1-3H3,(H,25,27)
• InChIKey: LSAQSCBALDHVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[(3,4-dimethylphenyl)(3-pyridinyl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.511553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2547826
• LogD (pH = 7.4): 1.88827
• Log P: 3.5433066
• 摩尔折射率: 111.2335 cm^3
• 极化性: 42.99032 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 3.31
• LOG S: -3.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6