N-[(3R,4R)-1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 641942
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N6O3/c26-16-11-25(8-5-14(16)24-19(28)15-10-20-6-7-21-15)18(27)9-17-22-12-3-1-2-4-13(12)23-17/h1-4,6-7,10,14,16,26H,5,8-9,11H2,(H,22,23)(H,24,28)/t14-,16-/m1/s1
• InChIKey: ULUWUKQZJDYVGY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(1H-1,3-benzodiazol-2-yl)acetyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(1H-benzimidazol-2-ylacetyl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.619452
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1065193
• LogD (pH = 7.4): -0.9429928
• Log P: -0.9403837
• 摩尔折射率: 99.2763 cm^3
• 极化性: 39.29912 Å^3
• 极化表面积: 124.1 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: 6
• 质子供体: 3
• Log P: -0.3
• LOG S: -3.03
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 4