N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 827989
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: c1(n(ccn1)C)SCCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCSc1nccn1C
• InChI: InChI=1S/C17H28N4O2S/c1-20-9-6-19-17(20)24-12-7-18-16(22)14-3-2-8-21(13-14)15-4-10-23-11-5-15/h6,9,14-15H,2-5,7-8,10-13H2,1H3,(H,18,22)
• InChIKey: BLIQXXVIPRJJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.586351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8790414
• LogD (pH = 7.4): -1.7798427
• Log P: 0.75681573
• 摩尔折射率: 97.7863 cm^3
• 极化性: 37.89111 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6