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

• ChemBase编号: 711954
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H26N4O2/c1-15-13-17(3-4-19(15)26)20(27)25-12-7-18(14-25)16-5-10-24(11-6-16)21-22-8-2-9-23-21/h2-4,8-9,13,16,18,26H,5-7,10-12,14H2,1H3
• InChIKey: COYBIQPEBDNDLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.828833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8704972
• LogD (pH = 7.4): 2.8571365
• Log P: 2.872952
• 摩尔折射率: 106.7478 cm^3
• 极化性: 39.59394 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: 2.21
• LOG S: -3.18
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3