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

• ChemBase编号: 687369
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(CC(N(Cc2cc(OC)ccc2)CC1)CCO)C1CCN(CC1)CCC
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)C1CCN(CC1)CCC
• InChI: InChI=1S/C22H37N3O2/c1-3-10-23-11-7-20(8-12-23)25-14-13-24(21(18-25)9-15-26)17-19-5-4-6-22(16-19)27-2/h4-6,16,20-21,26H,3,7-15,17-18H2,1-2H3
• InChIKey: KOZKVQWLRLATRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.0
• LOG S: -0.81
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 112.6656 cm^3
• 极化性: 44.222885 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.816627
• LogD (pH = 7.4): -0.9217669
• Log P: 1.9398521