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

• ChemBase编号: 561597
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C3=CCCC3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C(C1=CCCC1)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C26H32N2O3/c1-19-23(14-17-31-19)26(30)27(2)24(18-20-8-4-3-5-9-20)21-12-15-28(16-13-21)25(29)22-10-6-7-11-22/h3-5,8-10,14,17,21,24H,6-7,11-13,15-16,18H2,1-2H3
• InChIKey: UEZWOJOKFXVOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9175673
• LogD (pH = 7.4): 3.917569
• Log P: 3.917569
• 摩尔折射率: 123.6481 cm^3
• 极化性: 46.67922 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -5.14
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6