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

• ChemBase编号: 514096
• 分子式: C28H28N4O
• 平均质量: 436.54812
• 单一同位素质量: 436.22631154
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)CCC1
• Canonical SMILES: O=C([C@H]1C[C@H]2C[C@@H]1C=C2)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C28H28N4O/c33-28(24-16-19-8-9-22(24)15-19)32-14-4-7-23(18-32)26-25(20-5-2-1-3-6-20)17-30-27(31-26)21-10-12-29-13-11-21/h1-3,5-6,8-13,17,19,22-24H,4,7,14-16,18H2/t19-,22+,23?,24+/m1/s1
• InChIKey: JRHMFFXXNDFRST-WHKDDAHASA-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-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-3-yl}-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-piperidinyl}-5-phenyl-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3052244
• LogD (pH = 7.4): 4.307811
• Log P: 4.3078437
• 摩尔折射率: 140.5605 cm^3
• 极化性: 51.654587 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -5.86
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4