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

• ChemBase编号: 578687
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC2CN(CCC2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)CCC1CCCN(C1)C
• InChI: InChI=1S/C19H28N2O3/c1-20-11-5-6-15(12-20)9-10-19(22)21-13-16(14-21)24-18-8-4-3-7-17(18)23-2/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
• InChIKey: WKGGFDXWVWEJLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2542465
• LogD (pH = 7.4): 0.2948172
• Log P: 1.989434
• 摩尔折射率: 93.8013 cm^3
• 极化性: 36.899704 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.6
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6