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

• ChemBase编号: 571584
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N(C(=O)C1CC1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1CC1)CC(C)C
• InChI: InChI=1S/C22H34N2O2/c1-17(2)14-24(22(25)19-8-9-19)15-18-10-12-23(13-11-18)16-20-6-4-5-7-21(20)26-3/h4-7,17-19H,8-16H2,1-3H3
• InChIKey: ZFSLAOAXJMJYRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7016663
• LogD (pH = 7.4): 2.4664185
• Log P: 3.4953718
• 摩尔折射率: 106.7476 cm^3
• 极化性: 41.752003 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.58
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8