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

• ChemBase编号: 488782
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: C(=O)(N(Cc1cc(ncc1)C)C)CCCN1CCCCC1
• Canonical SMILES: O=C(N(Cc1ccnc(c1)C)C)CCCN1CCCCC1
• InChI: InChI=1S/C17H27N3O/c1-15-13-16(8-9-18-15)14-19(2)17(21)7-6-12-20-10-4-3-5-11-20/h8-9,13H,3-7,10-12,14H2,1-2H3
• InChIKey: OPBASUIUQPWUKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4312942
• LogD (pH = 7.4): -0.66821223
• Log P: 1.3227732
• 摩尔折射率: 86.3319 cm^3
• 极化性: 33.45743 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.63
• LOG S: -1.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6