4-[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]thiomorpholine

• ChemBase编号: 385018
• 分子式: C19H24N4O2S2
• 平均质量: 404.54946
• 单一同位素质量: 404.13406803
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN4CCSCC4)ccc3)CC2)nsnc1
• Canonical SMILES: O=C(c1nsnc1)N1CCC(CC1)Oc1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C19H24N4O2S2/c24-19(18-13-20-27-21-18)23-6-4-16(5-7-23)25-17-3-1-2-15(12-17)14-22-8-10-26-11-9-22/h1-3,12-13,16H,4-11,14H2
• InChIKey: LAXDMUOUIAZKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]thiomorpholine
• IUPAC传统名: 4-[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]thiomorpholine
• 别名: 4-(3-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]oxy}benzyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30787244
• LogD (pH = 7.4): 1.4286577
• Log P: 1.9943069
• 摩尔折射率: 111.221 cm^3
• 极化性: 41.958298 Å^3
• 极化表面积: 58.56 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: 2.13
• LOG S: -2.8
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5