N-[(2,6-dimethylpyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 386505
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: n1c(cc(cc1C)CNC(=O)CCCN1CCCCC1)C
• Canonical SMILES: O=C(NCc1cc(C)nc(c1)C)CCCN1CCCCC1
• InChI: InChI=1S/C17H27N3O/c1-14-11-16(12-15(2)19-14)13-18-17(21)7-6-10-20-8-4-3-5-9-20/h11-12H,3-10,13H2,1-2H3,(H,18,21)
• InChIKey: VAPBACQDODMXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethylpyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(2,6-dimethylpyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(2,6-dimethyl-4-pyridinyl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.9177812
• Log P: 1.2304673
• 摩尔折射率: 86.0267 cm^3
• 极化性: 33.37999 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.784535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1136768

Provided by Chembridge

• Log P: 1.8
• LOG S: -1.55
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1