2-{1-[(2-methylphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 466391
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cccc(n1)C
• InChI: InChI=1S/C21H29N3O/c1-17-6-3-4-8-19(17)14-24-12-11-23(16-21(24)10-13-25)15-20-9-5-7-18(2)22-20/h3-9,21,25H,10-16H2,1-2H3
• InChIKey: XKYGMBSDSRJFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-methylbenzyl)-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41183257
• LogD (pH = 7.4): 1.4036144
• Log P: 2.424451
• 摩尔折射率: 103.0449 cm^3
• 极化性: 40.255253 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 3.23
• LOG S: -1.96
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6