2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 444615
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(C(CN(C2CCN(CC2)CCC)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)C1CCN(CC1)CCC
• InChI: InChI=1S/C23H39N3O3/c1-4-8-24-9-5-20(6-10-24)26-12-11-25(21(18-26)7-13-27)17-19-14-22(28-2)16-23(15-19)29-3/h14-16,20-21,27H,4-13,17-18H2,1-3H3
• InChIKey: PSGQGNXVRKXWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(1-propyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6885011
• LogD (pH = 7.4): -0.87373734
• Log P: 1.7821809
• 摩尔折射率: 119.1288 cm^3
• 极化性: 46.72863 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: 3.09
• LOG S: -0.78
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5