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

• ChemBase编号: 376636
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cnc(nc1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c25-19(12-15-4-2-1-3-5-15)16-8-10-24(11-9-16)21(26)18-13-22-20(23-14-18)17-6-7-17/h1-5,13-14,16-17,19,25H,6-12H2
• InChIKey: BCBAHOYXBYHASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(2-cyclopropylpyrimidine-5-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(2-cyclopropyl-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): 2.3492455
• LogD (pH = 7.4): 2.3492522
• Log P: 2.3492522
• 摩尔折射率: 101.1978 cm^3
• 极化性: 38.392 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: 0.8
• LOG S: -2.45
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5