3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 725699
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)CCc2c(ncs2)C)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CCc1scnc1C
• InChI: InChI=1S/C17H27N3O2S/c1-14-16(23-13-18-14)5-6-17(21)20-7-3-2-4-15(20)12-19-8-10-22-11-9-19/h13,15H,2-12H2,1H3
• InChIKey: DTWUIYHBDSSBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 4-({1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02462078
• LogD (pH = 7.4): 1.2239763
• Log P: 1.3288519
• 摩尔折射率: 92.226 cm^3
• 极化性: 35.78975 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5