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

• ChemBase编号: 443932
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(C(=O)N2CCC(Oc3cc(ccc3)C)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C18H22N2O2S/c1-12-5-4-6-16(11-12)22-15-7-9-20(10-8-15)18(21)17-13(2)19-14(3)23-17/h4-6,11,15H,7-10H2,1-3H3
• InChIKey: PIYXDLNMOQKMDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4824483
• LogD (pH = 7.4): 2.4825368
• Log P: 2.482538
• 摩尔折射率: 91.9799 cm^3
• 极化性: 34.996643 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.69
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3