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

• ChemBase编号: 749732
• 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)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O3/c25-17-12-24(11-14-3-4-18(27-14)16-5-8-21-23-16)9-6-15(17)22-19(26)13-2-1-7-20-10-13/h1-5,7-8,10,15,17,25H,6,9,11-12H2,(H,21,23)(H,22,26)/t15-,17-/m1/s1
• InChIKey: HDKFUHWKYHQNII-NVXWUHKLSA-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-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.094632
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0051668
• LogD (pH = 7.4): -0.28739002
• Log P: 0.20838176
• 摩尔折射率: 99.757 cm^3
• 极化性: 38.963856 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: -0.05
• LOG S: -3.15
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 5