2-{4-[(2,6-dimethoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 509881
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(C(CN(Cc2c(OC)cccc2OC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c(OC)cccc1OC
• InChI: InChI=1S/C23H39N3O3/c1-18(2)25-11-8-19(9-12-25)26-14-13-24(16-20(26)10-15-27)17-21-22(28-3)6-5-7-23(21)29-4/h5-7,18-20,27H,8-17H2,1-4H3
• InChIKey: WPFATBLXOKXAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,6-dimethoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,6-dimethoxyphenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,6-dimethoxybenzyl)-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): -3.5144727
• LogD (pH = 7.4): -0.706572
• Log P: 1.6762335
• 摩尔折射率: 119.0236 cm^3
• 极化性: 46.72906 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -0.75
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5