1-(2-methoxy-6-methylbenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 688373
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2c(OC)cccc2C)CCC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCCC(C1)c1nccn1Cc1ncsc1)C
• InChI: InChI=1S/C21H24N4O2S/c1-15-5-3-7-18(27-2)19(15)21(26)25-9-4-6-16(11-25)20-22-8-10-24(20)12-17-13-28-14-23-17/h3,5,7-8,10,13-14,16H,4,6,9,11-12H2,1-2H3
• InChIKey: ROTOOJGICFGQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-6-methylbenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(2-methoxy-6-methylbenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-(2-methoxy-6-methylbenzoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1045513
• LogD (pH = 7.4): 2.7197766
• Log P: 2.7456067
• 摩尔折射率: 109.6674 cm^3
• 极化性: 41.4743 Å^3
• 极化表面积: 60.25 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: 1.36
• LOG S: -3.25
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5