4-(benzyloxy)-N-[2-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 712454
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(N1CCC(CC1)OCc1ccccc1)Nc1c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1NC(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-26-15-16-27-21-10-6-5-9-20(21)23-22(25)24-13-11-19(12-14-24)28-17-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3,(H,23,25)
• InChIKey: ZSHXLFJFCAXCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-N-[2-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(benzyloxy)-N-[2-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide
• 别名: 4-(benzyloxy)-N-[2-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8738575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.805775
• LogD (pH = 7.4): 2.8057613
• Log P: 2.8057752
• 摩尔折射率: 109.9859 cm^3
• 极化性: 41.999413 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.31
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8