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

• ChemBase编号: 747050
• 分子式: C17H24N4O2S2
• 平均质量: 380.52806
• 单一同位素质量: 380.13406803
• SMILES: s1c(nnc1C)SCCCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H24N4O2S2/c1-13-19-20-17(25-13)24-10-4-7-18-16(22)14-5-2-8-21(11-14)12-15-6-3-9-23-15/h3,6,9,14H,2,4-5,7-8,10-12H2,1H3,(H,18,22)
• InChIKey: UDFQWVJOJRHZBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.769163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3559127
• LogD (pH = 7.4): 0.3779462
• Log P: 1.5891213
• 摩尔折射率: 102.9461 cm^3
• 极化性: 39.002724 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.66
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8