1-(2-methyl-1,3-thiazole-4-carbonyl)-3,3-diphenylpiperidine

• ChemBase编号: 551128
• 分子式: C22H22N2OS
• 平均质量: 362.48788
• 单一同位素质量: 362.14528433
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N2OS/c1-17-23-20(15-26-17)21(25)24-14-8-13-22(16-24,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,15H,8,13-14,16H2,1H3
• InChIKey: YXJJPFBKXNZIFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.299891
• LogD (pH = 7.4): 4.299894
• Log P: 4.299894
• 摩尔折射率: 115.903 cm^3
• 极化性: 40.373074 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: 3.35
• LOG S: -6.17
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3