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

• ChemBase编号: 473354
• 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)CCSCC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCSCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C18H31N5O2S/c1-3-26-13-6-17(24)23-7-4-15(5-8-23)18-20-19-16(21(18)2)14-22-9-11-25-12-10-22/h15H,3-14H2,1-2H3
• InChIKey: KUYFBOWLILTOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylsulfanyl)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(ethylsulfanyl)-1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[(5-{1-[3-(ethylthio)propanoyl]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): -0.0047476105
• LogD (pH = 7.4): 0.060916368
• Log P: 0.061821144
• 摩尔折射率: 107.3871 cm^3
• 极化性: 40.69613 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.81
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7