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

• ChemBase编号: 404323
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc(OC)ccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C28H32N2O4/c1-20-25(14-17-34-20)28(32)29(2)26(18-21-8-5-4-6-9-21)22-12-15-30(16-13-22)27(31)23-10-7-11-24(19-23)33-3/h4-11,14,17,19,22,26H,12-13,15-16,18H2,1-3H3
• InChIKey: ATBOKJPDGQNMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-{1-[1-(3-methoxybenzoyl)-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): 4.094751
• LogD (pH = 7.4): 4.094751
• Log P: 4.094751
• 摩尔折射率: 133.3047 cm^3
• 极化性: 50.33633 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.7
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6