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

• ChemBase编号: 577829
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C20H26N2O3S/c1-15-19(26-14-21-15)8-9-20(23)22-10-4-5-16(12-22)13-25-18-7-3-6-17(11-18)24-2/h3,6-7,11,14,16H,4-5,8-10,12-13H2,1-2H3
• InChIKey: GXBUTELGJBLDLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 3-[(3-methoxyphenoxy)methyl]-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): 2.6149385
• LogD (pH = 7.4): 2.615268
• Log P: 2.615272
• 摩尔折射率: 102.4868 cm^3
• 极化性: 39.715866 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.46
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7