4-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 377393
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: n1n(cc(n1)CN1CCC(N2CCSCC2)CC1)c1ccccc1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H25N5S/c1-2-4-18(5-3-1)23-15-16(19-20-23)14-21-8-6-17(7-9-21)22-10-12-24-13-11-22/h1-5,15,17H,6-14H2
• InChIKey: SKBIMKVDSWTLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-4-piperidinyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3920199
• LogD (pH = 7.4): 0.34043285
• Log P: 2.089022
• 摩尔折射率: 101.6084 cm^3
• 极化性: 39.612328 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.63
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4