4-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]butan-1-one

• ChemBase编号: 633199
• 分子式: C19H27ClN2O
• 平均质量: 334.88348
• 单一同位素质量: 334.18119117
• SMILES: N1(CC(N2C(C)CCCC2)C1)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H27ClN2O/c1-15-5-2-3-12-22(15)18-13-21(14-18)19(23)7-4-6-16-8-10-17(20)11-9-16/h8-11,15,18H,2-7,12-14H2,1H3
• InChIKey: WVYKVDUOYMFYSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]butan-1-one
• 别名: 1-{1-[4-(4-chlorophenyl)butanoyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3924698
• LogD (pH = 7.4): 3.162257
• Log P: 3.9184134
• 摩尔折射率: 95.2691 cm^3
• 极化性: 37.404793 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5