4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 820083
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S1(=O)(=O)CCC(C(=O)N2CCC(c3n(ccn3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H23N3O3S/c1-17-9-6-16-14(17)12-2-7-18(8-3-12)15(19)13-4-10-22(20,21)11-5-13/h6,9,12-13H,2-5,7-8,10-11H2,1H3
• InChIKey: YKTFZHAJODKBHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.480991
• LogD (pH = 7.4): -0.81773365
• Log P: -0.7851002
• 摩尔折射率: 84.4529 cm^3
• 极化性: 33.1394 Å^3
• 极化表面积: 72.27 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: -0.9
• LOG S: -2.12
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 2