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

• ChemBase编号: 770040
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: C(=O)(N1CCN(Cc2cc(OC3CCN(C(=O)C(CC)CC)CC3)ccc2)CC1)c1occc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1)CC
• InChI: InChI=1S/C27H37N3O4/c1-3-22(4-2)26(31)29-12-10-23(11-13-29)34-24-8-5-7-21(19-24)20-28-14-16-30(17-15-28)27(32)25-9-6-18-33-25/h5-9,18-19,22-23H,3-4,10-17,20H2,1-2H3
• InChIKey: ZMDZOKWOGBIOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]butan-1-one
• IUPAC传统名: 2-ethyl-1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]butan-1-one
• 别名: 1-(3-{[1-(2-ethylbutanoyl)-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): 2.3315701
• LogD (pH = 7.4): 3.1036057
• Log P: 3.1317663
• 摩尔折射率: 132.5723 cm^3
• 极化性: 51.046364 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.52
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6