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

• ChemBase编号: 705098
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-16(23)22-11-5-8-18(14-22)20(24)21-12-9-19(10-13-21)25-15-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3
• InChIKey: FKLGIFCSTNQYOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97214997
• LogD (pH = 7.4): 0.9721506
• Log P: 0.9721506
• 摩尔折射率: 97.1909 cm^3
• 极化性: 37.759224 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.01
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4