N-[(3R,4R)-3-hydroxy-1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 841372
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)CCc2cnccc2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C18H21N5O3/c24-16-12-23(17(25)4-3-13-2-1-6-19-10-13)9-5-14(16)22-18(26)15-11-20-7-8-21-15/h1-2,6-8,10-11,14,16,24H,3-5,9,12H2,(H,22,26)/t14-,16-/m1/s1
• InChIKey: PXLWTRVRBMWDFZ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500403
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4692025
• LogD (pH = 7.4): -1.378613
• Log P: -1.3772905
• 摩尔折射率: 93.3327 cm^3
• 极化性: 35.95742 Å^3
• 极化表面积: 108.31 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: 6
• 质子供体: 2
• Log P: -0.96
• LOG S: -0.98
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 5