2-{4-[(3-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 366447
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(CN(Cc2cc(OCC)ccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C21H35N3O2/c1-3-26-21-6-4-5-18(15-21)16-23-12-13-24(20(17-23)9-14-25)19-7-10-22(2)11-8-19/h4-6,15,19-20,25H,3,7-14,16-17H2,1-2H3
• InChIKey: KKYLQWJRTYZFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-ethoxybenzyl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.992995
• LogD (pH = 7.4): -0.84120566
• Log P: 1.4173298
• 摩尔折射率: 108.1416 cm^3
• 极化性: 42.378136 Å^3
• 极化表面积: 39.18 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: 2.24
• LOG S: -0.1
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5