4-[(4-methyl-5-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

• ChemBase编号: 475151
• 分子式: C17H27N7OS
• 平均质量: 377.50758
• 单一同位素质量: 377.19977952
• SMILES: n1(c(nnc1C1CCN(Cc2nnc(s2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1nnc(s1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H27N7OS/c1-13-18-20-16(26-13)12-23-5-3-14(4-6-23)17-21-19-15(22(17)2)11-24-7-9-25-10-8-24/h14H,3-12H2,1-2H3
• InChIKey: WPWJXGZAAFZKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-[(4-methyl-5-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.0967305
• LogD (pH = 7.4): -0.8640219
• Log P: -0.7804961
• 摩尔折射率: 104.9484 cm^3
• 极化性: 38.80824 Å^3
• 极化表面积: 72.2 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: 7
• 质子供体: 0
• Log P: 0.12
• LOG S: -2.36
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5