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

• ChemBase编号: 743647
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cnc(nc2)COC)CC1)O)c1cnccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H23N5O3/c1-26-12-17-20-7-13(8-21-17)10-23-6-4-15(16(24)11-23)22-18(25)14-3-2-5-19-9-14/h2-3,5,7-9,15-16,24H,4,6,10-12H2,1H3,(H,22,25)/t15-,16-/m1/s1
• InChIKey: XTJBZXLHPUOBTR-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735834
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2395003
• LogD (pH = 7.4): -0.954263
• Log P: -0.8396406
• 摩尔折射率: 96.7791 cm^3
• 极化性: 36.938416 Å^3
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.8
• LOG S: -1.58
• 极化表面积: 100.47 Å^2
• 可自由旋转的化学键: 6