3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 334865
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(nc(c1)C1CN(C(=O)c2cc(O)ccc2)CCC1)C)N1CCCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C21H26N4O2/c1-15-22-19(13-20(23-15)24-9-2-3-10-24)17-7-5-11-25(14-17)21(27)16-6-4-8-18(26)12-16/h4,6,8,12-13,17,26H,2-3,5,7,9-11,14H2,1H3
• InChIKey: RNVAEXZWECZYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
• 别名: 3-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.818618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.893105
• LogD (pH = 7.4): 3.26827
• Log P: 3.2926843
• 摩尔折射率: 106.7162 cm^3
• 极化性: 39.58745 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: 1.38
• LOG S: -2.47
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3