3-[4-(benzyloxy)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 783669
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c20-19(24)22-10-4-7-16(13-22)18(23)21-11-8-17(9-12-21)25-14-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H2,20,24)
• InChIKey: VSGWZHONEUVMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(benzyloxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(benzyloxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.803387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63860446
• LogD (pH = 7.4): 0.6386051
• Log P: 0.6386051
• 摩尔折射率: 95.8676 cm^3
• 极化性: 37.06319 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.37
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4