1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 630670
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2c(c(c(cc2)OC)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H29N3O/c1-15-16(2)20(24-4)6-5-19(15)14-22-10-7-18(8-11-22)13-23-12-9-21-17(23)3/h5-6,9,12,18H,7-8,10-11,13-14H2,1-4H3
• InChIKey: OHHJCUAEFYULCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-(4-methoxy-2,3-dimethylbenzyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9002564
• LogD (pH = 7.4): 1.35246
• Log P: 3.282568
• 摩尔折射率: 99.7775 cm^3
• 极化性: 38.164375 Å^3
• 极化表面积: 30.29 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: 3.0
• LOG S: -3.14
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5