1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2,2-diphenylethan-1-one

• ChemBase编号: 410777
• 分子式: C35H37N3O4
• 平均质量: 563.68598
• 单一同位素质量: 563.27840668
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(C(=O)c4occc4)CC3)ccc2)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C35H37N3O4/c39-34(32-15-8-24-41-32)38-22-20-36(21-23-38)26-27-9-7-14-31(25-27)42-30-16-18-37(19-17-30)35(40)33(28-10-3-1-4-11-28)29-12-5-2-6-13-29/h1-15,24-25,30,33H,16-23,26H2
• InChIKey: FXINONVEIXBOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2,2-diphenylethan-1-one
• IUPAC传统名: 1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-2,2-diphenylethanone
• 别名: 1-(3-{[1-(diphenylacetyl)-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): 3.7100415
• LogD (pH = 7.4): 4.4820766
• Log P: 4.5102367
• 摩尔折射率: 163.5603 cm^3
• 极化性: 62.86218 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.61
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 8