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

• ChemBase编号: 842970
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)CCc2c(ncs2)C)C(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1CCCCN1C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H24N2O2S/c1-14-18(24-13-20-14)10-11-19(22)21-12-4-3-5-17(21)15-6-8-16(23-2)9-7-15/h6-9,13,17H,3-5,10-12H2,1-2H3
• InChIKey: BUASRRJYFLPPIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 2-(4-methoxyphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0951762
• LogD (pH = 7.4): 3.0955055
• Log P: 3.0955098
• 摩尔折射率: 96.2082 cm^3
• 极化性: 37.181698 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.12
• LOG S: -4.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5