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

• ChemBase编号: 424784
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(C=C(C)C)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C=C(C)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H34N2O3/c1-18(2)15-22(25)24(13-14-26-3)16-19-9-11-23(12-10-19)17-20-7-5-6-8-21(20)27-4/h5-8,15,19H,9-14,16-17H2,1-4H3
• InChIKey: HULGEGJOZGOULG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methylbut-2-enamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-methyl-2-butenamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.016880833
• LogD (pH = 7.4): 1.781633
• Log P: 2.8105862
• 摩尔折射率: 111.2509 cm^3
• 极化性: 42.925793 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.03
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7