1-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 626070
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CCC(N3CCC(CC3)O)CC2)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-20(15-23-21(24-16)17-5-3-2-4-6-17)22(28)26-11-7-18(8-12-26)25-13-9-19(27)10-14-25/h2-6,15,18-19,27H,7-14H2,1H3
• InChIKey: UTEDRFTZWBUSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(4-methyl-2-phenylpyrimidine-5-carbonyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-[(4-methyl-2-phenyl-5-pyrimidinyl)carbonyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.045113
• LogD (pH = 7.4): -0.39058253
• Log P: 1.2231504
• 摩尔折射率: 120.7721 cm^3
• 极化性: 42.518673 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3