6-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide

• ChemBase编号: 397301
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(cc(cc1C)CN1CCCCC1)C)Oc1ncc(C(=O)N)cc1
• Canonical SMILES: Cc1cc(CN2CCCCC2)cc(c1Oc1ccc(cn1)C(=O)N)C
• InChI: InChI=1S/C20H25N3O2/c1-14-10-16(13-23-8-4-3-5-9-23)11-15(2)19(14)25-18-7-6-17(12-22-18)20(21)24/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H2,21,24)
• InChIKey: MWISJCWBEJBKGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• IUPAC传统名: 6-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]pyridine-3-carboxamide
• 别名: 6-[2,6-dimethyl-4-(piperidin-1-ylmethyl)phenoxy]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.475692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35347277
• LogD (pH = 7.4): 1.9766903
• Log P: 3.5195642
• 摩尔折射率: 100.3009 cm^3
• 极化性: 37.96682 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.46
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5