2-{[1-(furan-2-ylmethyl)piperidin-4-yl]formamido}-N,N-dimethyl-2-phenylacetamide

• ChemBase编号: 617590
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(C(NC(=O)C1CCN(Cc2occc2)CC1)c1ccccc1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-23(2)21(26)19(16-7-4-3-5-8-16)22-20(25)17-10-12-24(13-11-17)15-18-9-6-14-27-18/h3-9,14,17,19H,10-13,15H2,1-2H3,(H,22,25)
• InChIKey: JKYWNLQQOZXBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(furan-2-ylmethyl)piperidin-4-yl]formamido}-N,N-dimethyl-2-phenylacetamide
• IUPAC传统名: 2-{[1-(furan-2-ylmethyl)piperidin-4-yl]formamido}-N,N-dimethyl-2-phenylacetamide
• 别名: N-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.082222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2118206
• LogD (pH = 7.4): 0.5590239
• Log P: 1.5195556
• 摩尔折射率: 104.1505 cm^3
• 极化性: 40.2534 Å^3
• 极化表面积: 65.79 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: 1.63
• LOG S: -3.29
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6