3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 609850
• 分子式: C17H27N3OS2
• 平均质量: 353.54578
• 单一同位素质量: 353.1595545
• SMILES: N1(CCC(NC(=O)CCc2c(ncs2)C)CC1)C1CCSCC1
• Canonical SMILES: O=C(NC1CCN(CC1)C1CCSCC1)CCc1scnc1C
• InChI: InChI=1S/C17H27N3OS2/c1-13-16(23-12-18-13)2-3-17(21)19-14-4-8-20(9-5-14)15-6-10-22-11-7-15/h12,14-15H,2-11H2,1H3,(H,19,21)
• InChIKey: FXNDCCWGFANKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(thian-4-yl)piperidin-4-yl]propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.542755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0890574
• LogD (pH = 7.4): -0.74253297
• Log P: 1.274365
• 摩尔折射率: 98.3277 cm^3
• 极化性: 38.144478 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.01
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5