2-{1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 488494
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: c1(/C=C(/CN2CCC(CC(=O)NC)CC2)\C)c(ccc(c1)Cl)O
• Canonical SMILES: CNC(=O)CC1CCN(CC1)C/C(=C/c1cc(Cl)ccc1O)/C
• InChI: InChI=1S/C18H25ClN2O2/c1-13(9-15-11-16(19)3-4-17(15)22)12-21-7-5-14(6-8-21)10-18(23)20-2/h3-4,9,11,14,22H,5-8,10,12H2,1-2H3,(H,20,23)/b13-9+
• InChIKey: SYDUGFXEFDEVLH-UKTHLTGXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-{1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 8.901413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12631941
• LogD (pH = 7.4): 1.8821315
• Log P: 2.278937
• 摩尔折射率: 95.6629 cm^3
• 极化性: 36.726368 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.06
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5