N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 733046
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n1c(C(C2CC2)NC(=O)CN(C2CCNCC2)C)cccc1C
• Canonical SMILES: O=C(NC(c1cccc(n1)C)C1CC1)CN(C1CCNCC1)C
• InChI: InChI=1S/C18H28N4O/c1-13-4-3-5-16(20-13)18(14-6-7-14)21-17(23)12-22(2)15-8-10-19-11-9-15/h3-5,14-15,18-19H,6-12H2,1-2H3,(H,21,23)
• InChIKey: TVUNJRHKBVXTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[cyclopropyl(6-methylpyridin-2-yl)methyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 13.379663
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9488802
• LogD (pH = 7.4): -2.3120322
• Log P: 0.44082072
• 摩尔折射率: 91.1603 cm^3
• 极化性: 36.095505 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -1.01
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6