2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 832619
• 分子式: C25H43N3O3
• 平均质量: 433.62722
• 单一同位素质量: 433.33044225
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COCC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(c(c1)COCC)OC
• InChI: InChI=1S/C25H43N3O3/c1-5-31-19-22-16-21(6-7-25(22)30-4)17-26-13-14-28(24(18-26)10-15-29)23-8-11-27(12-9-23)20(2)3/h6-7,16,20,23-24,29H,5,8-15,17-19H2,1-4H3
• InChIKey: AUHAXFYKRALMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[3-(ethoxymethyl)-4-methoxybenzyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4827108
• LogD (pH = 7.4): -0.53963274
• Log P: 2.0664895
• 摩尔折射率: 128.8761 cm^3
• 极化性: 50.425972 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -0.8
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6