3-(2-amino-1,3-thiazol-4-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 542011
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: N1(C(=O)CCc2nc(sc2)N)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: O=C(N1CCC(C(C1)(C)C)(O)CN1CCOCC1)CCc1csc(n1)N
• InChI: InChI=1S/C18H30N4O3S/c1-17(2)12-22(15(23)4-3-14-11-26-16(19)20-14)6-5-18(17,24)13-21-7-9-25-10-8-21/h11,24H,3-10,12-13H2,1-2H3,(H2,19,20)
• InChIKey: CETDKYHPESXMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[4-hydroxy-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.927482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2105196
• LogD (pH = 7.4): -0.42677867
• Log P: 0.0976526
• 摩尔折射率: 102.0073 cm^3
• 极化性: 39.50105 Å^3
• 极化表面积: 91.92 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: 2
• Log P: 0.66
• LOG S: -2.55
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 5