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

• ChemBase编号: 645014
• 分子式: C24H41N3O3
• 平均质量: 419.60064
• 单一同位素质量: 419.31479219
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OCC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C24H41N3O3/c1-5-30-24-16-20(6-7-23(24)29-4)17-25-13-14-27(22(18-25)10-15-28)21-8-11-26(12-9-21)19(2)3/h6-7,16,19,21-22,28H,5,8-15,17-18H2,1-4H3
• InChIKey: LHWRSBXGDJMJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-ethoxy-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): -3.396588
• LogD (pH = 7.4): -0.49429747
• Log P: 2.0330415
• 摩尔折射率: 123.7722 cm^3
• 极化性: 48.573376 Å^3
• 极化表面积: 48.41 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: 1
• Log P: 2.82
• LOG S: -0.61
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5