4-{1-[(3-fluoropyridin-4-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 397581
• 分子式: C15H22FN3S
• 平均质量: 295.4186832
• 单一同位素质量: 295.15184694
• SMILES: N1(C2CCN(Cc3c(F)cncc3)CC2)CCSCC1
• Canonical SMILES: Fc1cnccc1CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C15H22FN3S/c16-15-11-17-4-1-13(15)12-18-5-2-14(3-6-18)19-7-9-20-10-8-19/h1,4,11,14H,2-3,5-10,12H2
• InChIKey: IOOISSLOLUQQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-fluoropyridin-4-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(3-fluoropyridin-4-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(3-fluoro-4-pyridinyl)methyl]-4-piperidinyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5269
• LogD (pH = 7.4): -0.58909935
• Log P: 1.2276369
• 摩尔折射率: 83.4714 cm^3
• 极化性: 32.149727 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.53
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3