1-{1-[(3-phenyloxolan-3-yl)methyl]azetidin-3-yl}piperidine

• ChemBase编号: 503388
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(CC2(c3ccccc3)COCC2)CC(N2CCCCC2)C1
• Canonical SMILES: C1CCN(CC1)C1CN(C1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-3-7-17(8-4-1)19(9-12-22-16-19)15-20-13-18(14-20)21-10-5-2-6-11-21/h1,3-4,7-8,18H,2,5-6,9-16H2
• InChIKey: AUUDLYJYWIDMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-phenyloxolan-3-yl)methyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(3-phenyloxolan-3-yl)methyl]azetidin-3-yl}piperidine
• 别名: 1-{1-[(3-phenyltetrahydrofuran-3-yl)methyl]azetidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42448062
• LogD (pH = 7.4): 1.287148
• Log P: 2.5923526
• 摩尔折射率: 90.882 cm^3
• 极化性: 35.770973 Å^3
• 极化表面积: 15.71 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: 2.12
• LOG S: -2.19
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4