N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 391142
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N(C(=O)C1CCN(C(=O)COC)CC1)C(C1CC1)c1nc(ccc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C19H27N3O3/c1-13-4-3-5-16(20-13)18(14-6-7-14)21-19(24)15-8-10-22(11-9-15)17(23)12-25-2/h3-5,14-15,18H,6-12H2,1-2H3,(H,21,24)
• InChIKey: IVKAXKMSXOQXCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[cyclopropyl(6-methyl-2-pyridinyl)methyl]-1-(methoxyacetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.439205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37520394
• LogD (pH = 7.4): 0.44400868
• Log P: 0.44496268
• 摩尔折射率: 94.0258 cm^3
• 极化性: 36.800232 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.27
• LOG S: -1.96
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6