N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 538371
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O3/c25-17-12-24(11-13-4-5-18(27-13)15-6-9-21-23-15)10-7-14(17)22-19(26)16-3-1-2-8-20-16/h1-6,8-9,14,17,25H,7,10-12H2,(H,21,23)(H,22,26)/t14-,17-/m1/s1
• InChIKey: CSGYURSCIHIKCB-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.152367
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5964334
• LogD (pH = 7.4): 0.111651056
• Log P: 0.5942321
• 摩尔折射率: 99.385 cm^3
• 极化性: 38.968746 Å^3
• 极化表面积: 107.28 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: 3
• Log P: -0.27
• LOG S: -2.96
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 5