2-(2-chloro-4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 776534
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C17H24ClN3O2/c18-15-8-13(4-5-16(15)23-12-17(19)22)9-20-10-14(11-20)21-6-2-1-3-7-21/h4-5,8,14H,1-3,6-7,9-12H2,(H2,19,22)
• InChIKey: SCKPUMSBYAPTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-{2-chloro-4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.392442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1810093
• LogD (pH = 7.4): 0.5450219
• Log P: 1.7893095
• 摩尔折射率: 91.6378 cm^3
• 极化性: 35.954327 Å^3
• 极化表面积: 58.8 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: 1
• Log P: 0.94
• LOG S: -2.47
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6