ethyl 4-[(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 594353
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: N1(C(=O)c2occc2)CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C25H33N3O5/c1-2-31-25(30)27-14-12-26(13-15-27)17-20-7-9-22(10-8-20)33-19-21-5-3-11-28(18-21)24(29)23-6-4-16-32-23/h4,6-10,16,21H,2-3,5,11-15,17-19H2,1H3
• InChIKey: KHRQBFIDIXGAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-(4-{[1-(2-furoyl)-3-piperidinyl]methoxy}benzyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4067249
• LogD (pH = 7.4): 2.4219868
• Log P: 2.4773633
• 摩尔折射率: 125.2603 cm^3
• 极化性: 48.0784 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.63
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 6