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

• ChemBase编号: 531203
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H28N2O2/c1-15-7-5-6-12-21(15)17-13-20(14-17)19(22)11-10-16-8-3-4-9-18(16)23-2/h3-4,8-9,15,17H,5-7,10-14H2,1-2H3
• InChIKey: MEFMCVSVCPTJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methoxyphenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one
• 别名: 1-{1-[3-(2-methoxyphenyl)propanoyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18618529
• LogD (pH = 7.4): 1.9559724
• Log P: 2.7121289
• 摩尔折射率: 92.3265 cm^3
• 极化性: 36.22274 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: 3.18
• LOG S: -4.22
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5