1-(4-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 627731
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(CC(N(Cc2ccc(cc2)OCC)CC1)CCO)C1CCN(C(=O)C)CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H35N3O3/c1-3-28-22-6-4-19(5-7-22)16-24-13-14-25(17-21(24)10-15-26)20-8-11-23(12-9-20)18(2)27/h4-7,20-21,26H,3,8-17H2,1-2H3
• InChIKey: PBXLDTBHFDDALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 2-[4-(1-acetyl-4-piperidinyl)-1-(4-ethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3344738
• LogD (pH = 7.4): -0.61001813
• Log P: 0.6442241
• 摩尔折射率: 112.4128 cm^3
• 极化性: 43.888992 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -0.89
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5