N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(piperidin-4-yl)acetamide

• ChemBase编号: 740888
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(c1c(C)cccc1)(CNC(=O)CC1CCNCC1)N(C)C
• Canonical SMILES: O=C(CC1CCNCC1)NCC(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H29N3O/c1-14-6-4-5-7-16(14)17(21(2)3)13-20-18(22)12-15-8-10-19-11-9-15/h4-7,15,17,19H,8-13H2,1-3H3,(H,20,22)
• InChIKey: ZVGITSDNPKONIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(piperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-(piperidin-4-yl)acetamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2-piperidin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 16.200909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.1524577
• LogD (pH = 7.4): -1.7161316
• Log P: 1.8018732
• 摩尔折射率: 91.7124 cm^3
• 极化性: 35.89615 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.02
• LOG S: -3.14
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6