N-[(3R,4R)-1-[3-(3-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 535989
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: N1(C(=O)CCc2cc(F)ccc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C19H21FN4O3/c20-14-3-1-2-13(10-14)4-5-18(26)24-9-6-15(17(25)12-24)23-19(27)16-11-21-7-8-22-16/h1-3,7-8,10-11,15,17,25H,4-6,9,12H2,(H,23,27)/t15-,17-/m1/s1
• InChIKey: UUNMRCRSZVHQGL-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[3-(3-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[3-(3-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-{(3R*,4R*)-1-[3-(3-fluorophenyl)propanoyl]-3-hydroxypiperidin-4-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.016916523
• LogD (pH = 7.4): -0.016916465
• Log P: -0.016916148
• 摩尔折射率: 95.706 cm^3
• 极化性: 36.55152 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.42
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5