5-methyl-2-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}phenol

• ChemBase编号: 717654
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H26N4O2/c1-15-3-4-18(19(26)13-15)20(27)25-12-7-17(14-25)16-5-10-24(11-6-16)21-22-8-2-9-23-21/h2-4,8-9,13,16-17,26H,5-7,10-12,14H2,1H3
• InChIKey: UOQYUZVQVLINQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}phenol
• IUPAC传统名: 5-methyl-2-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidine-1-carbonyl}phenol
• 别名: 5-methyl-2-({3-[1-(2-pyrimidinyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.278146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5199816
• LogD (pH = 7.4): 3.469333
• Log P: 3.5229518
• 摩尔折射率: 106.7478 cm^3
• 极化性: 39.595688 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.5
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3