N-(1,1-dioxo-1λ6-thian-4-yl)-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 439023
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S1(=O)(=O)CCC(N(C(=O)C2CN(Cc3occc3)CCC2)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)CC1)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H26N2O4S/c1-18(15-6-10-24(21,22)11-7-15)17(20)14-4-2-8-19(12-14)13-16-5-3-9-23-16/h3,5,9,14-15H,2,4,6-8,10-13H2,1H3
• InChIKey: MFUXKTFGBSZNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thian-4-yl)-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thian-4-yl)-1-(furan-2-ylmethyl)-N-methylpiperidine-3-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1-(2-furylmethyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9759727
• LogD (pH = 7.4): -0.5118847
• Log P: -0.3156398
• 摩尔折射率: 92.6651 cm^3
• 极化性: 36.625084 Å^3
• 极化表面积: 70.83 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: 0
• Log P: -0.23
• LOG S: -2.9
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4