1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-3-phenylpyrrolidin-3-ol

• ChemBase编号: 558656
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(N2CC(CC2)(c2ccccc2)O)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-3-7-21-24-18(2)16-22(25-21)26-13-10-20(11-14-26)27-15-12-23(28,17-27)19-8-5-4-6-9-19/h4-6,8-9,16,20,28H,3,7,10-15,17H2,1-2H3
• InChIKey: OHYVRWLSFNIHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-3-phenylpyrrolidin-3-ol
• 别名: 1-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]-3-phenylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.6698885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.070763
• LogD (pH = 7.4): 1.6402398
• Log P: 3.4868948
• 摩尔折射率: 114.7204 cm^3
• 极化性: 43.744064 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.52
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5