N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 547479
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(N(C1CCN(CC1)C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H22N2O3/c1-17-7-5-13(6-8-17)18(2)16(19)12-3-4-14-15(11-12)21-10-9-20-14/h3-4,11,13H,5-10H2,1-2H3
• InChIKey: PWDAZWMXRZCWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0967343
• LogD (pH = 7.4): -0.35286772
• Log P: 0.8111769
• 摩尔折射率: 81.3383 cm^3
• 极化性: 31.162724 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2