2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 361333
• 分子式: C24H41N3O4
• 平均质量: 435.60004
• 单一同位素质量: 435.30970681
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)OC)OC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H41N3O4/c1-18(2)26-9-6-20(7-10-26)27-12-11-25(17-21(27)8-13-28)16-19-14-22(29-3)24(31-5)23(15-19)30-4/h14-15,18,20-21,28H,6-13,16-17H2,1-5H3
• InChIKey: FXWUFKVPSPQGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(3,4,5-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): -3.7173457
• LogD (pH = 7.4): -0.89982694
• Log P: 1.5185623
• 摩尔折射率: 125.4868 cm^3
• 极化性: 49.245697 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: -0.08
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 5