4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 547806
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(N2CC(=O)N(Cc3ccc(cc3)C)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-2-4-16(5-3-15)12-24-10-11-25(14-19(24)27)20-21-8-6-18(22-20)23-9-7-17(26)13-23/h2-6,8,17,26H,7,9-14H2,1H3
• InChIKey: MCRGMLLOUBJRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.53

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.82979
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88718307
• LogD (pH = 7.4): 1.8894603
• Log P: 1.981929
• 摩尔折射率: 106.0829 cm^3
• 极化性: 39.124393 Å^3
• 极化表面积: 72.8 Å^2