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

• ChemBase编号: 473561
• 分子式: C24H41N3O4
• 平均质量: 435.60004
• 单一同位素质量: 435.30970681
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)OC)OC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C24H41N3O4/c1-18(2)26-11-8-20(9-12-26)27-14-13-25(17-21(27)10-15-28)16-19-6-7-22(29-3)24(31-5)23(19)30-4/h6-7,18,20-21,28H,8-17H2,1-5H3
• InChIKey: AWVHKRVYERYQDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6083822
• LogD (pH = 7.4): -0.8432676
• Log P: 1.5185623
• 摩尔折射率: 125.4868 cm^3
• 极化性: 49.245903 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -0.84
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 5