2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 384420
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccc(n1)C
• InChI: InChI=1S/C22H31N3O2/c1-17-13-19(7-8-22(17)27-3)14-25-11-10-24(16-21(25)9-12-26)15-20-6-4-5-18(2)23-20/h4-8,13,21,26H,9-12,14-16H2,1-3H3
• InChIKey: ZOYACOBPEZRJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1321726
• LogD (pH = 7.4): 1.6615769
• Log P: 2.26678
• 摩尔折射率: 109.5081 cm^3
• 极化性: 42.753445 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -2.81
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6