4-(4-chlorophenoxy)-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 702929
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(Cl)cc2)c(nc(s1)C)C
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C17H19ClN2O2S/c1-11-16(23-12(2)19-11)17(21)20-9-7-15(8-10-20)22-14-5-3-13(18)4-6-14/h3-6,15H,7-10H2,1-2H3
• InChIKey: RWIPCEKFRUHTIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.03

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5730717
• LogD (pH = 7.4): 2.5731602
• Log P: 2.5731611
• 摩尔折射率: 91.7435 cm^3
• 极化性: 35.131668 Å^3
• 极化表面积: 42.43 Å^2