N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pent-4-enamide

• ChemBase编号: 834511
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(Cc2c(F)cccc2)CC(CN(C(=O)CCC=C)CCN(C)C)CCC1
• Canonical SMILES: C=CCCC(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C22H34FN3O/c1-4-5-12-22(27)26(15-14-24(2)3)17-19-9-8-13-25(16-19)18-20-10-6-7-11-21(20)23/h4,6-7,10-11,19H,1,5,8-9,12-18H2,2-3H3
• InChIKey: DXQIYTNAPIDGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pent-4-enamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pent-4-enamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.257461
• LogD (pH = 7.4): 1.2671962
• Log P: 3.1175323
• 摩尔折射率: 111.1507 cm^3
• 极化性: 42.73214 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -1.88
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9