1-({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 694973
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: C(=O)(N1CCN(Cc2cc(OC3CCN(C(=O)C4CCCCC4)CC3)ccc2)CC1)c1occc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1)C1CCCCC1
• InChI: InChI=1S/C28H37N3O4/c32-27(23-7-2-1-3-8-23)30-13-11-24(12-14-30)35-25-9-4-6-22(20-25)21-29-15-17-31(18-16-29)28(33)26-10-5-19-34-26/h4-6,9-10,19-20,23-24H,1-3,7-8,11-18,21H2
• InChIKey: WFFIKJBVVCTPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-({3-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)-4-(furan-2-carbonyl)piperazine
• 别名: 1-(3-{[1-(cyclohexylcarbonyl)-4-piperidinyl]oxy}benzyl)-4-(2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3124123
• LogD (pH = 7.4): 3.0844486
• Log P: 3.112609
• 摩尔折射率: 135.3711 cm^3
• 极化性: 52.160595 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.05
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6