1-(2-methoxyacetyl)-N-(1-phenylpiperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 539555
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)COC)CCC(C(=O)NC2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-26-15-19(24)23-11-7-16(8-12-23)20(25)21-17-9-13-22(14-10-17)18-5-3-2-4-6-18/h2-6,16-17H,7-15H2,1H3,(H,21,25)
• InChIKey: NPLCADVEODVSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-(1-phenylpiperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-(1-phenylpiperidin-4-yl)piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-(1-phenyl-4-piperidinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.769884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43874127
• LogD (pH = 7.4): 0.6472844
• Log P: 0.65071267
• 摩尔折射率: 101.7631 cm^3
• 极化性: 38.91048 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5