1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3-(2-methylphenyl)piperidine

• ChemBase编号: 729266
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H26N2OS/c1-13(2)19-21-15(4)18(24-19)20(23)22-11-7-9-16(12-22)17-10-6-5-8-14(17)3/h5-6,8,10,13,16H,7,9,11-12H2,1-4H3
• InChIKey: ZZRWJIIUVYYCBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.422937
• LogD (pH = 7.4): 4.4229913
• Log P: 4.4229918
• 摩尔折射率: 99.9057 cm^3
• 极化性: 37.988464 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.84
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3