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

• ChemBase编号: 503033
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(C(=O)C2CN(Cc3sc(nc3)C)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C20H26N2O2S/c1-13-8-17(9-14(2)20(13)24-4)19(23)16-6-5-7-22(11-16)12-18-10-21-15(3)25-18/h8-10,16H,5-7,11-12H2,1-4H3
• InChIKey: NCHXSXQLKBNJAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.731401
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4805652
• LogD (pH = 7.4): 3.191511
• Log P: 3.681368
• 摩尔折射率: 102.6245 cm^3
• 极化性: 39.24288 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -3.63
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4