1-{1-[(2-chloro-3,6-difluorophenyl)methyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 525922
• 分子式: C16H21ClF2N2
• 平均质量: 314.8011464
• 单一同位素质量: 314.1361328
• SMILES: c1(c(c(ccc1F)F)Cl)CN1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C16H21ClF2N2/c1-11-4-2-3-7-21(11)12-8-20(9-12)10-13-14(18)5-6-15(19)16(13)17/h5-6,11-12H,2-4,7-10H2,1H3
• InChIKey: QTJHZDQUORXGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-3,6-difluorophenyl)methyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[(2-chloro-3,6-difluorophenyl)methyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 1-[1-(2-chloro-3,6-difluorobenzyl)-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): 1.0361669
• LogD (pH = 7.4): 2.7709892
• Log P: 3.9779189
• 摩尔折射率: 82.1194 cm^3
• 极化性: 31.587782 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.86
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3