3-[2-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one

• ChemBase编号: 710747
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: C1(=O)N(CCNC2CCN(c3ncc(C(F)(F)F)cc3)CC2)CCCO1
• Canonical SMILES: O=C1OCCCN1CCNC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)13-2-3-15(22-12-13)23-8-4-14(5-9-23)21-6-10-24-7-1-11-26-16(24)25/h2-3,12,14,21H,1,4-11H2
• InChIKey: TUNKAVRZNKOGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• IUPAC传统名: 3-[2-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one
• 别名: 3-[2-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)ethyl]-1,3-oxazinan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.647291
• LogD (pH = 7.4): -0.44698325
• Log P: 1.7329463
• 摩尔折射率: 91.5836 cm^3
• 极化性: 33.96607 Å^3
• 极化表面积: 57.7 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: 2.43
• LOG S: -2.98
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6