N-[1-(6-methylpyridin-3-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 494052
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N(C(=O)CCCN1CCCCC1)C(c1cnc(cc1)C)C
• Canonical SMILES: O=C(NC(c1ccc(nc1)C)C)CCCN1CCCCC1
• InChI: InChI=1S/C17H27N3O/c1-14-8-9-16(13-18-14)15(2)19-17(21)7-6-12-20-10-4-3-5-11-20/h8-9,13,15H,3-7,10-12H2,1-2H3,(H,19,21)
• InChIKey: JABMIFRLQFKSPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methylpyridin-3-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[1-(6-methylpyridin-3-yl)ethyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[1-(6-methyl-3-pyridinyl)ethyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.649326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1484592
• LogD (pH = 7.4): -0.59117144
• Log P: 1.5156722
• 摩尔折射率: 85.854 cm^3
• 极化性: 33.457283 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.45
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6