4-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase编号: 371062
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: C(=O)(N1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1)[C@@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C24H26FN3O/c1-15-26-13-22(17-6-8-20(25)9-7-17)23(27-15)19-3-2-10-28(14-19)24(29)21-12-16-4-5-18(21)11-16/h4-9,13,16,18-19,21H,2-3,10-12,14H2,1H3/t16-,18+,19?,21+/m1/s1
• InChIKey: PCEHSEQDSOBZAL-CBBFLGNSSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-3-yl}-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-piperidinyl}-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.62
• LOG S: -5.76
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.8451107
• LogD (pH = 7.4): 3.8452404
• Log P: 3.8452418
• 摩尔折射率: 112.1471 cm^3
• 极化性: 43.621178 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0