1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 576804
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(c2c(C(=O)N3CC(COc4cc(ccc4)C)CCC3)cccc2)n(ccn1)C
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C24H27N3O2/c1-18-7-5-9-20(15-18)29-17-19-8-6-13-27(16-19)24(28)22-11-4-3-10-21(22)23-25-12-14-26(23)2/h3-5,7,9-12,14-15,19H,6,8,13,16-17H2,1-2H3
• InChIKey: KJOUNTJVELTFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-[2-(1-methylimidazol-2-yl)benzoyl]-3-(3-methylphenoxymethyl)piperidine
• 别名: 1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.576818
• LogD (pH = 7.4): 4.054993
• Log P: 4.0690045
• 摩尔折射率: 125.6275 cm^3
• 极化性: 44.37091 Å^3
• 极化表面积: 47.36 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: 2.16
• LOG S: -3.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5