3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol

• ChemBase编号: 620727
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(sc(nn1)c1ccccc1)N1CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: OC1(CCN(CC1(C)C)c1nnc(s1)c1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C20H28N4O2S/c1-19(2)14-24(9-8-20(19,25)15-23-10-12-26-13-11-23)18-22-21-17(27-18)16-6-4-3-5-7-16/h3-7,25H,8-15H2,1-2H3
• InChIKey: VHIHZIVQIUMAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
• 别名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2272643
• LogD (pH = 7.4): 1.9739084
• Log P: 2.5790036
• 摩尔折射率: 119.8595 cm^3
• 极化性: 42.1306 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.34
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4