5-chloro-2-fluoro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide

• ChemBase编号: 840566
• 分子式: C18H16ClF4N3O
• 平均质量: 401.7857528
• 单一同位素质量: 401.09180271
• SMILES: c1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)F
• InChI: InChI=1S/C18H16ClF4N3O/c19-12-4-5-15(20)14(8-12)17(27)25-13-2-1-7-26(10-13)16-6-3-11(9-24-16)18(21,22)23/h3-6,8-9,13H,1-2,7,10H2,(H,25,27)
• InChIKey: QJEKSHODQSSGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-fluoro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide
• IUPAC传统名: 5-chloro-2-fluoro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide
• 别名: 5-chloro-2-fluoro-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.954822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.236237
• LogD (pH = 7.4): 4.4212646
• Log P: 4.4242716
• 摩尔折射率: 94.9134 cm^3
• 极化性: 34.312782 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.51
• LOG S: -7.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3