1-(furan-2-ylmethyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 357202
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: s1c(nnc1C)SCCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C16H22N4O2S2/c1-12-18-19-16(24-12)23-10-6-17-15(21)13-4-7-20(8-5-13)11-14-3-2-9-22-14/h2-3,9,13H,4-8,10-11H2,1H3,(H,17,21)
• InChIKey: LDCGZMZKGVGEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.680338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5140369
• LogD (pH = 7.4): 0.25682306
• Log P: 1.2173468
• 摩尔折射率: 98.3887 cm^3
• 极化性: 37.170002 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.26
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7