(2E)-1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase编号: 516594
• 分子式: C23H25F2NO3
• 平均质量: 401.4463064
• 单一同位素质量: 401.18025011
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)/C=C/c1ccc(cc1)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2NO3/c1-29-20-8-3-17(4-9-20)5-10-22(28)26-12-2-11-23(15-26,16-27)14-18-6-7-19(24)13-21(18)25/h3-10,13,27H,2,11-12,14-16H2,1H3/b10-5+
• InChIKey: VEPUHYQBWMRXOO-BJMVGYQFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-3-(4-methoxyphenyl)prop-2-en-1-one
• 别名: {3-(2,4-difluorobenzyl)-1-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7951686
• LogD (pH = 7.4): 3.7951696
• Log P: 3.7951696
• 摩尔折射率: 109.0539 cm^3
• 极化性: 41.12317 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.57
• LOG S: -5.09
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5