N3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 634352
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: N1(C(=O)N)CC(C(=O)NCCSCc2oc(cc2)CN(C)C)CCC1
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)C1CCCN(C1)C(=O)N)C
• InChI: InChI=1S/C17H28N4O3S/c1-20(2)11-14-5-6-15(24-14)12-25-9-7-19-16(22)13-4-3-8-21(10-13)17(18)23/h5-6,13H,3-4,7-12H2,1-2H3,(H2,18,23)(H,19,22)
• InChIKey: FHYSDJRZHYKRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.027436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6246367
• LogD (pH = 7.4): -0.85434604
• Log P: -0.09192881
• 摩尔折射率: 100.6356 cm^3
• 极化性: 38.574978 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.16
• LOG S: -2.21
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 8