1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one

• ChemBase编号: 526625
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CCC(N2CCN(CC2)C)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)CCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H31N3O3/c1-16(22-11-9-21(2)10-12-22)7-8-20(24)23-14-19(15-23)26-18-6-4-5-17(13-18)25-3/h4-6,13,16,19H,7-12,14-15H2,1-3H3
• InChIKey: RHBSTIWIGRLWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-(4-methylpiperazin-1-yl)pentan-1-one
• 别名: 1-{4-[3-(3-methoxyphenoxy)-1-azetidinyl]-1-methyl-4-oxobutyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5908898
• LogD (pH = 7.4): 0.09929704
• Log P: 1.4725513
• 摩尔折射率: 102.3282 cm^3
• 极化性: 40.266697 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.57
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7