1-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-hydroxypropan-1-one

• ChemBase编号: 847155
• 分子式: C16H22F2N2O3
• 平均质量: 328.3542864
• 单一同位素质量: 328.15984901
• SMILES: N1(C(=O)CCO)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C(=O)CCO
• InChI: InChI=1S/C16H22F2N2O3/c17-14-2-1-12(9-15(14)18)10-19-5-6-20(16(23)4-8-22)11-13(19)3-7-21/h1-2,9,13,21-22H,3-8,10-11H2
• InChIKey: ZYWMQUNYNLNRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-hydroxypropan-1-one
• IUPAC传统名: 1-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-hydroxypropan-1-one
• 别名: 3-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.538894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4009439
• LogD (pH = 7.4): 0.11080531
• Log P: 0.12344986
• 摩尔折射率: 82.5843 cm^3
• 极化性: 31.432627 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.93
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6