N-[1-(thian-4-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 840333
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H26N2O3S/c22-19(18-13-23-16-3-1-2-4-17(16)24-18)20-14-5-9-21(10-6-14)15-7-11-25-12-8-15/h1-4,14-15,18H,5-13H2,(H,20,22)
• InChIKey: AFARABOBVRRPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.799749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8905706
• LogD (pH = 7.4): -0.5443761
• Log P: 1.4725177
• 摩尔折射率: 99.4684 cm^3
• 极化性: 39.236034 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3