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

• ChemBase编号: 422915
• 分子式: C21H29F3N2O
• 平均质量: 382.4629696
• 单一同位素质量: 382.22319822
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)CCC=C)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: C=CCCC(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H29F3N2O/c1-3-4-8-20(27)25(2)16-18-10-13-26(14-11-18)12-9-17-6-5-7-19(15-17)21(22,23)24/h3,5-7,15,18H,1,4,8-14,16H2,2H3
• InChIKey: XWXWLBSORHRJRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9073248
• LogD (pH = 7.4): 2.5243475
• Log P: 4.0811386
• 摩尔折射率: 103.7427 cm^3
• 极化性: 38.75014 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 8