1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenoxy)piperidine

• ChemBase编号: 363833
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: c1(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCC(CC1)Oc1ccccc1OC)C
• InChI: InChI=1S/C18H22N2O4S/c1-12-16(25-18(19-12)23-3)17(21)20-10-8-13(9-11-20)24-15-7-5-4-6-14(15)22-2/h4-7,13H,8-11H2,1-3H3
• InChIKey: JOJQPQCPNNZNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenoxy)piperidine
• IUPAC传统名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenoxy)piperidine
• 别名: 1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(2-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2149591
• LogD (pH = 7.4): 2.2149594
• Log P: 2.2149594
• 摩尔折射率: 94.8977 cm^3
• 极化性: 36.57453 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.46
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5