N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)but-3-enamide

• ChemBase编号: 754908
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N(C(=O)CC=C)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: C=CCC(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C22H34N2O2/c1-5-8-22(25)24(15-18(2)3)16-19-11-13-23(14-12-19)17-20-9-6-7-10-21(20)26-4/h5-7,9-10,18-19H,1,8,11-17H2,2-4H3
• InChIKey: QPYNWWWEJOXAJU-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)but-3-enamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)but-3-enamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-3-butenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7629874
• LogD (pH = 7.4): 2.5277388
• Log P: 3.5566921
• 摩尔折射率: 108.6204 cm^3
• 极化性: 42.24824 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -2.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7