4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(2,3-dimethoxyphenyl)methyl]piperidine

• ChemBase编号: 676551
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1(c(ncc1)C1CCN(Cc2c(c(OC)ccc2)OC)CC1)CC1CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H29N3O2/c1-25-19-5-3-4-18(20(19)26-2)15-23-11-8-17(9-12-23)21-22-10-13-24(21)14-16-6-7-16/h3-5,10,13,16-17H,6-9,11-12,14-15H2,1-2H3
• InChIKey: QAKFNFYPFJWOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(2,3-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[(2,3-dimethoxyphenyl)methyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,3-dimethoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32575583
• LogD (pH = 7.4): 1.9800661
• Log P: 2.8778503
• 摩尔折射率: 103.5575 cm^3
• 极化性: 40.09569 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.94
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7