1-(4-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 550766
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: N1(C(CN(C2CCN(C(=O)C)CC2)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H35N3O4/c1-17(27)23-7-4-19(5-8-23)25-10-9-24(20(16-25)6-11-26)15-18-12-21(28-2)14-22(13-18)29-3/h12-14,19-20,26H,4-11,15-16H2,1-3H3
• InChIKey: ZJTRYIBEPRQIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 2-[4-(1-acetyl-4-piperidinyl)-1-(3,5-dimethoxybenzyl)-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): -2.7780893
• LogD (pH = 7.4): -1.0336083
• Log P: 0.12974489
• 摩尔折射率: 114.1274 cm^3
• 极化性: 44.569473 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.26
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 5