1-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 536450
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc(nc1C)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-15-19(14-23-21(24-15)18-7-8-18)22(27)25-11-9-17(10-12-25)20(26)13-16-5-3-2-4-6-16/h2-6,14,17-18,20,26H,7-13H2,1H3
• InChIKey: SSHFGDBTIWMTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(2-cyclopropyl-4-methyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5498855
• LogD (pH = 7.4): 2.549979
• Log P: 2.5499802
• 摩尔折射率: 105.7893 cm^3
• 极化性: 40.155403 Å^3
• 极化表面积: 66.32 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: 1.26
• LOG S: -2.94
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5