N-[(3R,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 512735
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(cn(nc1)CC)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: CCn1ncc(c1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C17H23N5O2/c1-2-22-11-13(9-19-22)10-21-8-6-14(16(23)12-21)20-17(24)15-5-3-4-7-18-15/h3-5,7,9,11,14,16,23H,2,6,8,10,12H2,1H3,(H,20,24)/t14-,16-/m1/s1
• InChIKey: HTEQXSYOCQMWIP-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7127185
• LogD (pH = 7.4): -0.18148808
• Log P: 0.06139265
• 摩尔折射率: 102.317 cm^3
• 极化性: 34.753723 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -1.96
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5