N-[(2-methylpyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 363989
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(CCCC(=O)NCc2cc(ncc2)C)CCCCC1
• Canonical SMILES: O=C(NCc1ccnc(c1)C)CCCN1CCCCC1
• InChI: InChI=1S/C16H25N3O/c1-14-12-15(7-8-17-14)13-18-16(20)6-5-11-19-9-3-2-4-10-19/h7-8,12H,2-6,9-11,13H2,1H3,(H,18,20)
• InChIKey: RCAJQIAOXFRLCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.706952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.687786
• LogD (pH = 7.4): -1.0113983
• Log P: 1.0990971
• 摩尔折射率: 81.4352 cm^3
• 极化性: 31.61391 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: 1.34
• LOG S: -1.05
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6