1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 645615
• 分子式: C15H26N4S
• 平均质量: 294.45874
• 单一同位素质量: 294.18781785
• SMILES: c1(nnc(s1)C)CN1C(CCN2CCCC2)CCCC1
• Canonical SMILES: Cc1nnc(s1)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C15H26N4S/c1-13-16-17-15(20-13)12-19-10-3-2-6-14(19)7-11-18-8-4-5-9-18/h14H,2-12H2,1H3
• InChIKey: CXEQBOBLOIHLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2-[2-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7073262
• LogD (pH = 7.4): -1.1605064
• Log P: 1.2804548
• 摩尔折射率: 85.9373 cm^3
• 极化性: 32.694057 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.11
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5