1-{3-[4-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 319777
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C21H30N2O4/c1-26-16-20(24)23-11-5-8-18(14-23)21(25)22-12-9-19(10-13-22)27-15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3
• InChIKey: OPPAOSFTGYSXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[4-(benzyloxy)piperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 3-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.830074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79802847
• LogD (pH = 7.4): 0.79802907
• Log P: 0.7980291
• 摩尔折射率: 103.6443 cm^3
• 极化性: 40.302998 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.51
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6