3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 600653
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C17H25N3O3S/c1-13-18-15(12-24-13)17(22)20-6-2-3-14(11-20)4-5-16(21)19-7-9-23-10-8-19/h12,14H,2-11H2,1H3
• InChIKey: YPQCUUJBPZQTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64508647
• LogD (pH = 7.4): 0.6450896
• Log P: 0.6450897
• 摩尔折射率: 92.378 cm^3
• 极化性: 35.33229 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.08
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4