1-cyclopentyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 513671
• 分子式: C17H26N4O2S2
• 平均质量: 382.54394
• 单一同位素质量: 382.14971809
• SMILES: N1(CC(C(=O)NCCCSc2sc(nn2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H26N4O2S2/c1-12-19-20-17(25-12)24-10-4-9-18-16(23)13-7-8-15(22)21(11-13)14-5-2-3-6-14/h13-14H,2-11H2,1H3,(H,18,23)
• InChIKey: XJBPFLYURKLPTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0905075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2072005
• LogD (pH = 7.4): 1.2072033
• Log P: 1.2072034
• 摩尔折射率: 101.9813 cm^3
• 极化性: 38.886024 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.84
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7