1-(dimethyl-1,3-thiazole-5-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 600184
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: c1(C(=O)N2CC(C(CC2)(CN2CCOCC2)O)(C)C)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1)C
• InChI: InChI=1S/C18H29N3O3S/c1-13-15(25-14(2)19-13)16(22)21-6-5-18(23,17(3,4)11-21)12-20-7-9-24-10-8-20/h23H,5-12H2,1-4H3
• InChIKey: GHSWWWOEVFODQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.916589
• LogD (pH = 7.4): -0.19305034
• Log P: 0.33055285
• 摩尔折射率: 98.4213 cm^3
• 极化性: 38.002575 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.22
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3