4-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 466077
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: c1(c(nns1)C)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: Cc1nnsc1CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C14H24N4OS/c1-12-14(20-16-15-12)11-18-5-3-2-4-13(18)10-17-6-8-19-9-7-17/h13H,2-11H2,1H3
• InChIKey: QULTZHOASDABGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9945244
• LogD (pH = 7.4): 0.7743428
• Log P: 1.4774671
• 摩尔折射率: 82.1801 cm^3
• 极化性: 31.572304 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.37
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4