2-(dimethylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 381794
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C1CCN(CC1)C)CCc1ccccc1)C
• InChI: InChI=1S/C18H29N3O/c1-19(2)15-18(22)21(17-10-12-20(3)13-11-17)14-9-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
• InChIKey: RPUJJCACYDFZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• 别名: 2-(dimethylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4867644
• LogD (pH = 7.4): -0.09301991
• Log P: 1.3485028
• 摩尔折射率: 92.507 cm^3
• 极化性: 35.97782 Å^3
• 极化表面积: 26.79 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: 1.76
• LOG S: -2.91
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6