4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 332034
• 分子式: C17H27N3S
• 平均质量: 305.48138
• 单一同位素质量: 305.19256888
• SMILES: N1(C2CCN(Cc3ncc(cc3)CC)CC2)CCSCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H27N3S/c1-2-15-3-4-16(18-13-15)14-19-7-5-17(6-8-19)20-9-11-21-12-10-20/h3-4,13,17H,2,5-12,14H2,1H3
• InChIKey: KDFGSBGHRGEPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• Log P: 2.124397
• 摩尔折射率: 92.375 cm^3
• 极化性: 36.12811 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6304127
• LogD (pH = 7.4): 0.2848221

Provided by Chembridge

• Log P: 2.18
• LOG S: -0.98
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0