N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 384937
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC1CCN(c2cc(NC(=O)c3cnccc3)ccc2)CC1)(C)C
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H36N4O/c1-28(2)22-9-8-20(26(28)17-22)10-14-30-23-11-15-32(16-12-23)25-7-3-6-24(18-25)31-27(33)21-5-4-13-29-19-21/h3-8,13,18-19,22-23,26,30H,9-12,14-17H2,1-2H3,(H,31,33)/t22-,26-/m0/s1
• InChIKey: JCDWNHYCDZRUOH-NVQXNPDNSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)piperidin-1-yl]phenyl}pyridine-3-carboxamide
• 别名: N-{3-[4-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)-1-piperidinyl]phenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.6936035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6864706
• LogD (pH = 7.4): 1.0697958
• Log P: 3.927389
• 摩尔折射率: 137.0103 cm^3
• 极化性: 51.76585 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.9
• LOG S: -6.35
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7