N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide

• ChemBase编号: 445909
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)n(ccn1)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1nccn1C)CC(C)C
• InChI: InChI=1S/C23H34N4O2/c1-18(2)15-27(23(28)22-24-11-14-25(22)3)16-19-9-12-26(13-10-19)17-20-7-5-6-8-21(20)29-4/h5-8,11,14,18-19H,9-10,12-13,15-17H2,1-4H3
• InChIKey: LUNCUXCRBJRJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1-methyl-N-(2-methylpropyl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1-methyl-N-(2-methylpropyl)imidazole-2-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-1-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25715283
• LogD (pH = 7.4): 2.0235271
• Log P: 3.052501
• 摩尔折射率: 117.3476 cm^3
• 极化性: 44.91055 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.73
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8