ethyl 4-[(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 442454
• 分子式: C28H35N3O6
• 平均质量: 509.594
• 单一同位素质量: 509.25258586
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H35N3O6/c1-2-34-28(33)30-14-12-29(13-15-30)17-21-5-8-24(9-6-21)35-19-22-4-3-11-31(18-22)27(32)23-7-10-25-26(16-23)37-20-36-25/h5-10,16,22H,2-4,11-15,17-20H2,1H3
• InChIKey: NINXJGWXOQMZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-(4-{[1-(1,3-benzodioxol-5-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9697115
• LogD (pH = 7.4): 2.9849737
• Log P: 3.0403502
• 摩尔折射率: 138.6363 cm^3
• 极化性: 53.671104 Å^3
• 极化表面积: 80.78 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: 7
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.65
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 6