1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase编号: 751973
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C20H30N2O2/c1-16-6-3-4-8-18(16)15-24-19-13-22(14-19)20(23)10-9-17-7-5-11-21(2)12-17/h3-4,6,8,17,19H,5,7,9-15H2,1-2H3
• InChIKey: IQSNNJAMRDFTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 1-methyl-3-(3-{3-[(2-methylbenzyl)oxy]-1-azetidinyl}-3-oxopropyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.54970586
• LogD (pH = 7.4): 0.9993579
• Log P: 2.6939747
• 摩尔折射率: 97.4832 cm^3
• 极化性: 38.00143 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6