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

• ChemBase编号: 730655
• 分子式: C22H26ClFN2O2
• 平均质量: 404.9054432
• 单一同位素质量: 404.16668398
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H26ClFN2O2/c23-19-13-17(4-5-20(19)24)25-21(27)6-2-14-7-9-26(10-8-14)22(28)18-12-15-1-3-16(18)11-15/h1,3-5,13-16,18H,2,6-12H2,(H,25,27)/t15-,16+,18-/m1/s1
• InChIKey: QXVXJSRWNZGHQO-SOLBZPMBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.721715
• LogD (pH = 7.4): 3.7217171
• Log P: 3.7217174
• 摩尔折射率: 110.1286 cm^3
• 极化性: 41.359207 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5