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

• ChemBase编号: 751991
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)CCN2CCCCC2)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C18H27N5O3/c24-16-13-23(17(25)5-10-22-8-2-1-3-9-22)11-4-14(16)21-18(26)15-12-19-6-7-20-15/h6-7,12,14,16,24H,1-5,8-11,13H2,(H,21,26)/t14-,16-/m1/s1
• InChIKey: GNXOLQJNESQLMH-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500427
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7911534
• LogD (pH = 7.4): -3.3746576
• Log P: -1.4596492
• 摩尔折射率: 96.4371 cm^3
• 极化性: 37.264828 Å^3
• 极化表面积: 98.66 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: -0.27
• LOG S: -2.92
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5