N-[(3R,4R)-3-hydroxy-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 548342
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)CCc2cn(nc2)C)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H23N5O3/c1-22-11-13(10-20-22)5-6-17(25)23-9-7-14(16(24)12-23)21-18(26)15-4-2-3-8-19-15/h2-4,8,10-11,14,16,24H,5-7,9,12H2,1H3,(H,21,26)/t14-,16-/m1/s1
• InChIKey: JAEGMDQNHUOAMF-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.064215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.514206
• LogD (pH = 7.4): -0.5140872
• Log P: -0.5140856
• 摩尔折射率: 106.5499 cm^3
• 极化性: 36.318417 Å^3
• 极化表面积: 100.35 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: -1.14
• LOG S: -2.14
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5