2-[4-(3-chloropyridin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 855928
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: N1(c2ncccc2Cl)CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncccc1Cl
• InChI: InChI=1S/C19H24ClN3O/c1-15-4-6-16(7-5-15)13-22-10-11-23(14-17(22)8-12-24)19-18(20)3-2-9-21-19/h2-7,9,17,24H,8,10-14H2,1H3
• InChIKey: VXMQLWPDURYMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-chloropyridin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(3-chloropyridin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(3-chloro-2-pyridinyl)-1-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8920311
• LogD (pH = 7.4): 3.3727214
• Log P: 3.5767584
• 摩尔折射率: 99.9798 cm^3
• 极化性: 38.1159 Å^3
• 极化表面积: 39.6 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: 3.47
• LOG S: -3.68
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5