1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-5-phenylpentan-1-one

• ChemBase编号: 416097
• 分子式: C24H29F2NO2
• 平均质量: 401.4893664
• 单一同位素质量: 401.21663561
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCCCc1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H29F2NO2/c25-21-12-11-20(22(26)15-21)16-24(18-28)13-6-14-27(17-24)23(29)10-5-4-9-19-7-2-1-3-8-19/h1-3,7-8,11-12,15,28H,4-6,9-10,13-14,16-18H2
• InChIKey: ADHAYVNBHQZGLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-5-phenylpentan-1-one
• IUPAC传统名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-5-phenylpentan-1-one
• 别名: [3-(2,4-difluorobenzyl)-1-(5-phenylpentanoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.05949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.761454
• LogD (pH = 7.4): 4.7614546
• Log P: 4.7614546
• 摩尔折射率: 110.6994 cm^3
• 极化性: 42.36034 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -6.24
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8