1-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 347212
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(cc(c2nc(OC)ccc2)ccc1O)CN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN1CCCC(C1)C(=O)N)O
• InChI: InChI=1S/C19H23N3O3/c1-25-18-6-2-5-16(21-18)13-7-8-17(23)15(10-13)12-22-9-3-4-14(11-22)19(20)24/h2,5-8,10,14,23H,3-4,9,11-12H2,1H3,(H2,20,24)
• InChIKey: VFYNNBMDRBTTAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-[2-hydroxy-5-(6-methoxy-2-pyridinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.552779
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84011066
• LogD (pH = 7.4): 0.6021751
• Log P: 0.9501694
• 摩尔折射率: 96.0157 cm^3
• 极化性: 38.39672 Å^3
• 极化表面积: 88.68 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: 2.19
• LOG S: -1.63
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 4