3-(4-chlorophenyl)-1-[3-(morpholin-4-yl)azetidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 524568
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: N1(C(=O)CC(c2ccc(cc2)Cl)c2ccccc2)CC(N2CCOCC2)C1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C22H25ClN2O2/c23-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)14-22(26)25-15-20(16-25)24-10-12-27-13-11-24/h1-9,20-21H,10-16H2
• InChIKey: YNMOADQKNDFASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-[3-(morpholin-4-yl)azetidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(4-chlorophenyl)-1-[3-(morpholin-4-yl)azetidin-1-yl]-3-phenylpropan-1-one
• 别名: 4-{1-[3-(4-chlorophenyl)-3-phenylpropanoyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.06346
• LogD (pH = 7.4): 3.4026203
• Log P: 3.4092262
• 摩尔折射率: 107.8254 cm^3
• 极化性: 42.1643 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: 3.36
• LOG S: -4.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5