1-(2-methoxyacetyl)-N-[phenyl(pyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 625624
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N(C(=O)C1CCN(C(=O)COC)CC1)C(c1ccncc1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-27-15-19(25)24-13-9-18(10-14-24)21(26)23-20(16-5-3-2-4-6-16)17-7-11-22-12-8-17/h2-8,11-12,18,20H,9-10,13-15H2,1H3,(H,23,26)
• InChIKey: QNFSTPHDUMNHRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9175426
• LogD (pH = 7.4): 1.0222639
• Log P: 1.0238272
• 摩尔折射率: 102.552 cm^3
• 极化性: 39.813396 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: 0.84
• LOG S: -1.3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6