N,2-dimethyl-N-(2-phenyl-1-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}ethyl)furan-3-carboxamide

• ChemBase编号: 391666
• 分子式: C30H34N2O4
• 平均质量: 486.60196
• 单一同位素质量: 486.25185758
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc(OCC=C)ccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C30H34N2O4/c1-4-18-36-26-12-8-11-25(21-26)29(33)32-16-13-24(14-17-32)28(20-23-9-6-5-7-10-23)31(3)30(34)27-15-19-35-22(27)2/h4-12,15,19,21,24,28H,1,13-14,16-18,20H2,2-3H3
• InChIKey: VMYZUBUDDFSYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(2-phenyl-1-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(2-phenyl-1-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• 别名: N-(1-{1-[3-(allyloxy)benzoyl]-4-piperidinyl}-2-phenylethyl)-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8260007
• LogD (pH = 7.4): 4.8260007
• Log P: 4.8260007
• 摩尔折射率: 142.4674 cm^3
• 极化性: 53.776756 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.25
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9