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

• ChemBase编号: 707186
• 分子式: C17H28N4O2S2
• 平均质量: 384.55982
• 单一同位素质量: 384.16536816
• SMILES: s1c(nnc1C)SCCCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H28N4O2S2/c1-13-19-20-17(25-13)24-11-3-7-18-16(22)14-4-2-8-21(12-14)15-5-9-23-10-6-15/h14-15H,2-12H2,1H3,(H,18,22)
• InChIKey: IMHFDPXDFXDMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1660185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6926315
• LogD (pH = 7.4): -1.7681844
• Log P: 0.76558775
• 摩尔折射率: 104.4181 cm^3
• 极化性: 39.874542 Å^3
• 极化表面积: 67.35 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: 3.14
• LOG S: -4.68
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7