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

• ChemBase编号: 782331
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H24N2O3S/c1-14-18(25-13-20-14)7-8-19(22)21-11-9-15(10-12-21)24-17-6-4-3-5-16(17)23-2/h3-6,13,15H,7-12H2,1-2H3
• InChIKey: OIIBGCNHUPIXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1127813
• LogD (pH = 7.4): 2.1131103
• Log P: 2.1131146
• 摩尔折射率: 97.7676 cm^3
• 极化性: 37.880287 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.08
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6