N-[(1R,2S)-2-phenylcyclohexyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 536823
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(C(=O)N[C@H]2[C@H](c3ccccc3)CCCC2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C23H28N4O2/c28-22(26-19-12-6-5-11-18(19)17-9-3-1-4-10-17)20-21(25-14-13-24-20)23(29)27-15-7-2-8-16-27/h1,3-4,9-10,13-14,18-19H,2,5-8,11-12,15-16H2,(H,26,28)/t18-,19+/m0/s1
• InChIKey: CVVVPKDWYODCPG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-phenylcyclohexyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-phenylcyclohexyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[(1R*,2S*)-2-phenylcyclohexyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.600196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8303235
• LogD (pH = 7.4): 2.8302996
• Log P: 2.830324
• 摩尔折射率: 111.5699 cm^3
• 极化性: 42.614754 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 2.57
• LOG S: -4.26
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4