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

• ChemBase编号: 855046
• 分子式: C29H38N4O
• 平均质量: 458.63822
• 单一同位素质量: 458.30456186
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C)NCc1cccnc1
• InChI: InChI=1S/C29H38N4O/c1-29(2)24-8-5-22(27(29)18-24)11-15-31-25-12-16-33(17-13-25)26-9-6-23(7-10-26)28(34)32-20-21-4-3-14-30-19-21/h3-7,9-10,14,19,24-25,27,31H,8,11-13,15-18,20H2,1-2H3,(H,32,34)/t24-,27-/m0/s1
• InChIKey: LGPVMEVEMQLJTM-IGKIAQTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.607463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3270154
• LogD (pH = 7.4): 0.77575964
• Log P: 3.6342936
• 摩尔折射率: 140.0645 cm^3
• 极化性: 53.418392 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.53
• LOG S: -6.83
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8