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

• ChemBase编号: 576948
• 分子式: C27H36N2O2
• 平均质量: 420.58694
• 单一同位素质量: 420.2776784
• SMILES: c1(C(=O)N(C(C2CCN(CC3CC=CCC3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)CC1CCC=CC1)Cc1ccccc1
• InChI: InChI=1S/C27H36N2O2/c1-21-25(15-18-31-21)27(30)28(2)26(19-22-9-5-3-6-10-22)24-13-16-29(17-14-24)20-23-11-7-4-8-12-23/h3-7,9-10,15,18,23-24,26H,8,11-14,16-17,19-20H2,1-2H3
• InChIKey: MCKYFIBRYHNAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-{1-[1-(3-cyclohexen-1-ylmethyl)-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): 1.4560328
• LogD (pH = 7.4): 2.291475
• Log P: 4.923715
• 摩尔折射率: 128.7614 cm^3
• 极化性: 48.854626 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -4.44
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7