1-[3-(benzyloxy)azetidin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 849955
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCCN2CCCCC2)CC(C1)OCc1ccccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1)CCCN1CCCCC1
• InChI: InChI=1S/C19H28N2O2/c22-19(10-7-13-20-11-5-2-6-12-20)21-14-18(15-21)23-16-17-8-3-1-4-9-17/h1,3-4,8-9,18H,2,5-7,10-16H2
• InChIKey: XQJXMNYISKMDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)azetidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(benzyloxy)azetidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 1-{4-[3-(benzyloxy)-1-azetidinyl]-4-oxobutyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1026068
• LogD (pH = 7.4): 0.2680537
• Log P: 2.2503421
• 摩尔折射率: 92.642 cm^3
• 极化性: 36.235874 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7