3-methyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 417869
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(C1=C(C)OCCO1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H20N4O3/c1-11-13(22-9-8-21-11)14(20)18-12-4-2-7-19(10-12)15-16-5-3-6-17-15/h3,5-6,12H,2,4,7-10H2,1H3,(H,18,20)
• InChIKey: FRKAZDKOCZIQNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.372494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09551342
• LogD (pH = 7.4): 0.09765692
• Log P: 0.09768473
• 摩尔折射率: 83.647 cm^3
• 极化性: 30.880848 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.85
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3