3-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 854477
• 分子式: C17H20F3N3O3
• 平均质量: 371.3542096
• 单一同位素质量: 371.14567618
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O3/c1-11-15(26-8-7-25-11)16(24)22-13-3-2-6-23(10-13)14-5-4-12(9-21-14)17(18,19)20/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,22,24)
• InChIKey: ITBIOUQIQGNZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4090079
• LogD (pH = 7.4): 1.5940286
• Log P: 1.5970427
• 摩尔折射率: 91.167 cm^3
• 极化性: 32.952198 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.75
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3