2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 414539
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CN2CC(CC2)N(C)C)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C20H32N4O2/c1-21(2)19-7-8-23(14-19)15-20(26)24-11-9-22(10-12-24)13-17-5-3-4-6-18(17)16-25/h3-6,19,25H,7-16H2,1-2H3
• InChIKey: XXBYVLJGADXPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)ethanone
• 别名: {2-[(4-{[3-(dimethylamino)pyrrolidin-1-yl]acetyl}piperazin-1-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.446586
• LogD (pH = 7.4): -1.7888968
• Log P: 0.07965161
• 摩尔折射率: 105.7526 cm^3
• 极化性: 41.05262 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6