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

• ChemBase编号: 409645
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C22H31N3O3/c1-18-4-2-6-20(23-18)16-25-10-9-24(17-21(25)8-11-26)15-19-5-3-7-22(14-19)28-13-12-27/h2-7,14,21,26-27H,8-13,15-17H2,1H3
• InChIKey: LKBCWTXAJYBGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-{4-[3-(2-hydroxyethoxy)benzyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1875746
• LogD (pH = 7.4): 0.5697995
• Log P: 1.0632564
• 摩尔折射率: 110.7592 cm^3
• 极化性: 43.438396 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -1.12
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 9