1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 550798
• 分子式: C18H31N5O2S
• 平均质量: 381.53604
• 单一同位素质量: 381.21984626
• SMILES: n1(c(nnc1C1CCN(C(=O)CSC(C)C)CC1)CN1CCOCC1)C
• Canonical SMILES: CC(SCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)C
• InChI: InChI=1S/C18H31N5O2S/c1-14(2)26-13-17(24)23-6-4-15(5-7-23)18-20-19-16(21(18)3)12-22-8-10-25-11-9-22/h14-15H,4-13H2,1-3H3
• InChIKey: ACNLBSHFLGGIGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 2-(isopropylsulfanyl)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 4-[(5-{1-[(isopropylthio)acetyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13651909
• LogD (pH = 7.4): -0.07085523
• Log P: -0.06995046
• 摩尔折射率: 107.2541 cm^3
• 极化性: 40.69986 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.92
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6