1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 592241
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-18-7-5-6-10-22(18)27-21-15-25(16-21)23(26)17-24-13-11-20(12-14-24)19-8-3-2-4-9-19/h2-10,20-21H,11-17H2,1H3
• InChIKey: BVNDFCSTFYTXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 1-{2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4280802
• LogD (pH = 7.4): 3.1380916
• Log P: 3.6254647
• 摩尔折射率: 107.7685 cm^3
• 极化性: 41.993366 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5