1-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-(piperidin-1-yl)propan-1-one

• ChemBase编号: 599193
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CCN2CCCCC2)CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C21H32FN3O2/c22-19-6-4-18(5-7-19)16-24-13-14-25(17-20(24)9-15-26)21(27)8-12-23-10-2-1-3-11-23/h4-7,20,26H,1-3,8-17H2
• InChIKey: ULCGUGCVYVZAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-(piperidin-1-yl)propan-1-one
• 别名: 2-{1-(4-fluorobenzyl)-4-[3-(1-piperidinyl)propanoyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8611681
• LogD (pH = 7.4): -0.4303788
• Log P: 1.5398606
• 摩尔折射率: 106.2367 cm^3
• 极化性: 41.02873 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.75
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7