N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 593412
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C(c3ccccc3)OC)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: COC(C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H34N2O4/c1-21-25(16-19-35-21)28(32)30(2)26(20-22-10-6-4-7-11-22)23-14-17-31(18-15-23)29(33)27(34-3)24-12-8-5-9-13-24/h4-13,16,19,23,26-27H,14-15,17-18,20H2,1-3H3
• InChIKey: SPBXWFCKFFRPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-(1-{1-[methoxy(phenyl)acetyl]-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): 4.1605554
• LogD (pH = 7.4): 4.1605554
• Log P: 4.1605554
• 摩尔折射率: 136.9823 cm^3
• 极化性: 52.40566 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -3.24
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7