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

• ChemBase编号: 791219
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)CSC)CCC1)C
• Canonical SMILES: CSCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C16H27N5O2S/c1-19-14(11-20-6-8-23-9-7-20)17-18-16(19)13-4-3-5-21(10-13)15(22)12-24-2/h13H,3-12H2,1-2H3
• InChIKey: VIZMJOGLOVPNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 4-[(4-methyl-5-{1-[(methylthio)acetyl]piperidin-3-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): -0.5462689
• LogD (pH = 7.4): -0.48077235
• Log P: -0.47987005
• 摩尔折射率: 97.8343 cm^3
• 极化性: 37.026257 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.32
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5