2-methyl-5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 855033
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(cc(ncn1)C1CCN(C(=O)c2cc(c(cc2)C)O)CC1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H26N4O2/c1-15-4-5-17(12-19(15)26)21(27)25-10-6-16(7-11-25)18-13-20(23-14-22-18)24-8-2-3-9-24/h4-5,12-14,16,26H,2-3,6-11H2,1H3
• InChIKey: HJJBNSKPCLLPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 2-methyl-5-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• 别名: 2-methyl-5-({4-[6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.197879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0098736
• LogD (pH = 7.4): 3.0593674
• Log P: 3.066955
• 摩尔折射率: 107.287 cm^3
• 极化性: 39.587856 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.61
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3