(1R,2S)-N-tert-butyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}cyclohexane-1-carboxamide

• ChemBase编号: 337851
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1
• Canonical SMILES: O=C([C@@H]1CCCC[C@@H]1C(=O)N1CCN(CC1)Cc1ncccc1C)NC(C)(C)C
• InChI: InChI=1S/C23H36N4O2/c1-17-8-7-11-24-20(17)16-26-12-14-27(15-13-26)22(29)19-10-6-5-9-18(19)21(28)25-23(2,3)4/h7-8,11,18-19H,5-6,9-10,12-16H2,1-4H3,(H,25,28)/t18-,19+/m1/s1
• InChIKey: FSVFJRJTVUPPHQ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-tert-butyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-tert-butyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-(tert-butyl)-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.720428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6494815
• LogD (pH = 7.4): 2.160162
• Log P: 2.1728172
• 摩尔折射率: 115.2507 cm^3
• 极化性: 44.984154 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.32
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5