1-(1,1-dioxo-1λ6-thiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 506826
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCc3oc(cc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCc1ccc(o1)C
• InChI: InChI=1S/C16H24N2O4S/c1-12-2-3-15(22-12)10-17-16(19)13-4-7-18(8-5-13)14-6-9-23(20,21)11-14/h2-3,13-14H,4-11H2,1H3,(H,17,19)
• InChIKey: PQBIRKLLCMEJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-N-[(5-methyl-2-furyl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.501638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1216748
• LogD (pH = 7.4): -0.7187833
• Log P: -0.55562174
• 摩尔折射率: 87.7931 cm^3
• 极化性: 34.71919 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.86
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4