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

• ChemBase编号: 507668
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H33N3O2/c1-17(26)19-5-3-4-18(14-19)15-23-11-12-24(21(16-23)8-13-25)20-6-9-22(2)10-7-20/h3-5,14,20-21,25H,6-13,15-16H2,1-2H3
• InChIKey: RPQCQMBSZOOPPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 107.3326 cm^3
• 极化性: 41.749874 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.684582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9902062
• LogD (pH = 7.4): -1.0165262
• Log P: 0.7758406

Provided by Chembridge

• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: 0.22