1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidin-3-yl}piperidine

• ChemBase编号: 643536
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(Cc2c(cc3c(c2)OCCO3)OC)CC(N2CCCCC2)C1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C18H26N2O3/c1-21-16-10-18-17(22-7-8-23-18)9-14(16)11-19-12-15(13-19)20-5-3-2-4-6-20/h9-10,15H,2-8,11-13H2,1H3
• InChIKey: QNUBIBDWLRBRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidin-3-yl}piperidine
• 别名: 1-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]azetidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86516756
• LogD (pH = 7.4): 0.8824084
• Log P: 2.0273566
• 摩尔折射率: 89.8836 cm^3
• 极化性: 35.317795 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.68
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4