N-benzyl-N-[2-(dimethylamino)ethyl]-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 441120
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C(=O)(CC1N(C)CCCC1)N(Cc1ccccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CC1CCCCN1C)Cc1ccccc1)C
• InChI: InChI=1S/C19H31N3O/c1-20(2)13-14-22(16-17-9-5-4-6-10-17)19(23)15-18-11-7-8-12-21(18)3/h4-6,9-10,18H,7-8,11-16H2,1-3H3
• InChIKey: ULMNUYHRUSVAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-benzyl-N-[2-(dimethylamino)ethyl]-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9958491
• LogD (pH = 7.4): -0.8421332
• Log P: 2.1988258
• 摩尔折射率: 96.8316 cm^3
• 极化性: 37.821037 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7