2-tert-butyl-4-hydroxy-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 573951
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1c(c(C(=O)NCCN2CCC(CC2)c2ccccc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-22(2,3)21-24-15-18(20(28)25-21)19(27)23-11-14-26-12-9-17(10-13-26)16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,23,27)(H,24,25,28)
• InChIKey: XZRHVQQAGONNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.899028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2194476
• LogD (pH = 7.4): 3.9765584
• Log P: 4.601711
• 摩尔折射率: 112.1233 cm^3
• 极化性: 42.477226 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.21
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6