1-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]azetidin-3-yl}piperidine

• ChemBase编号: 611237
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)CC(N2CCCCC2)C1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C19H28N2O/c1-22-19-11-16-7-5-6-15(16)10-17(19)12-20-13-18(14-20)21-8-3-2-4-9-21/h10-11,18H,2-9,12-14H2,1H3
• InChIKey: DPONHGSXPLGYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]azetidin-3-yl}piperidine
• 别名: 1-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-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): 0.5673429
• LogD (pH = 7.4): 2.2986214
• Log P: 3.5219097
• 摩尔折射率: 91.8074 cm^3
• 极化性: 35.672657 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: 2.89
• LOG S: -2.85
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4