1-{1-[(3-methyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}piperidine

• ChemBase编号: 458677
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CC(N2CCCCC2)C1
• Canonical SMILES: Cc1c(CN2CC(C2)N2CCCCC2)oc2c1cccc2
• InChI: InChI=1S/C18H24N2O/c1-14-16-7-3-4-8-17(16)21-18(14)13-19-11-15(12-19)20-9-5-2-6-10-20/h3-4,7-8,15H,2,5-6,9-13H2,1H3
• InChIKey: JHQKCSMFEKODHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(3-methyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}piperidine
• 别名: 1-{1-[(3-methyl-1-benzofuran-2-yl)methyl]azetidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.46338454
• LogD (pH = 7.4): 2.2280276
• Log P: 3.2644413
• 摩尔折射率: 86.2228 cm^3
• 极化性: 34.694202 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.62
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3