2-{4-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 626260
• 分子式: C21H34FN3O
• 平均质量: 363.5125632
• 单一同位素质量: 363.26859094
• SMILES: N1(C(CN(C2CCN(c3c(cc(cc3)F)C)CC2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C21H34FN3O/c1-16(2)25-12-11-24(15-20(25)8-13-26)19-6-9-23(10-7-19)21-5-4-18(22)14-17(21)3/h4-5,14,16,19-20,26H,6-13,15H2,1-3H3
• InChIKey: CKGGQKOOZIRPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-1-isopropylpiperazin-2-yl}ethanol
• 别名: 2-{4-[1-(4-fluoro-2-methylphenyl)-4-piperidinyl]-1-isopropyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46658748
• LogD (pH = 7.4): 1.0856025
• Log P: 2.8143466
• 摩尔折射率: 107.2407 cm^3
• 极化性: 40.878914 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 2.61
• LOG S: -3.07
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4