1-[2-(3-methoxyphenyl)azetidin-1-yl]-2-(1-methylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 693952
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CC2CCN(CC2)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CC1CCN(CC1)C
• InChI: InChI=1S/C18H26N2O2/c1-19-9-6-14(7-10-19)12-18(21)20-11-8-17(20)15-4-3-5-16(13-15)22-2/h3-5,13-14,17H,6-12H2,1-2H3
• InChIKey: CEKQTVOHIDYTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)azetidin-1-yl]-2-(1-methylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)azetidin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
• 别名: 4-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.468527
• LogD (pH = 7.4): 0.21300551
• Log P: 1.6072948
• 摩尔折射率: 88.2031 cm^3
• 极化性: 34.37682 Å^3
• 极化表面积: 32.78 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: 2.05
• LOG S: -3.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4