N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 687954
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(C1N(C)CCCC1)C(=O)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(CC1CCCCN1C)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H29N3O/c1-20(2)16-9-7-15(8-10-16)11-12-19-18(22)14-17-6-4-5-13-21(17)3/h7-10,17H,4-6,11-14H2,1-3H3,(H,19,22)
• InChIKey: CMWNHFUWXBROIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.265774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1213436
• LogD (pH = 7.4): 0.29745585
• Log P: 2.3532104
• 摩尔折射率: 93.0994 cm^3
• 极化性: 35.581543 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.33
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6