N-({4-[(dimethylamino)methyl]phenyl}methyl)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 587655
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: C(=O)(NCc1ccc(CN(C)C)cc1)C1CC=CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)CNC(=O)C1CCC=CC1)C
• InChI: InChI=1S/C17H24N2O/c1-19(2)13-15-10-8-14(9-11-15)12-18-17(20)16-6-4-3-5-7-16/h3-4,8-11,16H,5-7,12-13H2,1-2H3,(H,18,20)
• InChIKey: GYEFZEZEZZBQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(dimethylamino)methyl]phenyl}methyl)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-({4-[(dimethylamino)methyl]phenyl}methyl)cyclohex-3-ene-1-carboxamide
• 别名: N-{4-[(dimethylamino)methyl]benzyl}-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932068
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.54956836
• LogD (pH = 7.4): 1.0780586
• Log P: 2.6108382
• 摩尔折射率: 84.8367 cm^3
• 极化性: 32.366074 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.48
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4