1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-phenylbenzoyl)piperidine

• ChemBase编号: 355535
• 分子式: C23H24N2OS
• 平均质量: 376.51446
• 单一同位素质量: 376.1609344
• SMILES: n1c(sc(c1)CN1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N2OS/c1-17-24-14-22(27-17)16-25-13-5-8-21(15-25)23(26)20-11-9-19(10-12-20)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,21H,5,8,13,15-16H2,1H3
• InChIKey: MSDMSECZCXWOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-phenylbenzoyl)piperidine
• 别名: 4-biphenylyl{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.48709
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.281151
• LogD (pH = 7.4): 3.9855297
• Log P: 4.459422
• 摩尔折射率: 111.2151 cm^3
• 极化性: 44.18412 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.63
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5