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

• ChemBase编号: 378151
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c21-19(24)14-22-10-4-7-17(13-22)20(25)23-11-8-18(9-12-23)26-15-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H2,21,24)
• InChIKey: MTBFVWFREFLBLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.589981
• LogD (pH = 7.4): 0.053532526
• Log P: 0.416297
• 摩尔折射率: 100.8265 cm^3
• 极化性: 39.287365 Å^3
• 极化表面积: 75.87 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: 1
• Log P: 1.46
• LOG S: -3.07
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6