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

• ChemBase编号: 817244
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: n1(c(nnc1C1CCN(C(=O)CCSC)CC1)CN1CCOCC1)C
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H29N5O2S/c1-20-15(13-21-8-10-24-11-9-21)18-19-17(20)14-3-6-22(7-4-14)16(23)5-12-25-2/h14H,3-13H2,1-2H3
• InChIKey: QWANNAFISZEREE-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}-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(methylsulfanyl)propan-1-one
• 别名: 4-[(4-methyl-5-{1-[3-(methylthio)propanoyl]piperidin-4-yl}-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): -0.2577776
• LogD (pH = 7.4): -0.19211362
• Log P: -0.19120884
• 摩尔折射率: 102.5893 cm^3
• 极化性: 38.858917 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: 0.44
• LOG S: -2.25
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6