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

• ChemBase编号: 357201
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(C(=O)N)cccn1)Oc1c(cc(cc1C)CN1CCCCC1)C
• Canonical SMILES: Cc1cc(CN2CCCCC2)cc(c1Oc1ncccc1C(=O)N)C
• InChI: InChI=1S/C20H25N3O2/c1-14-11-16(13-23-9-4-3-5-10-23)12-15(2)18(14)25-20-17(19(21)24)7-6-8-22-20/h6-8,11-12H,3-5,9-10,13H2,1-2H3,(H2,21,24)
• InChIKey: YYIBLASGCGJRRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.483986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35463732
• LogD (pH = 7.4): 1.9787798
• Log P: 3.5195642
• 摩尔折射率: 100.3009 cm^3
• 极化性: 37.96927 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: 2.82
• LOG S: -4.08
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5