(2E)-3-(1H-imidazol-4-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)prop-2-enamide

• ChemBase编号: 352847
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N(C(=O)/C=C/c1nc[nH]c1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)/C=C/c1c[nH]cn1)CC(C)C
• InChI: InChI=1S/C24H34N4O2/c1-19(2)15-28(24(29)9-8-22-14-25-18-26-22)16-20-10-12-27(13-11-20)17-21-6-4-5-7-23(21)30-3/h4-9,14,18-20H,10-13,15-17H2,1-3H3,(H,25,26)/b9-8+
• InChIKey: CKJBEQHIDIYXLV-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(1H-imidazol-4-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)prop-2-enamide
• IUPAC传统名: (2E)-3-(1H-imidazol-4-yl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)prop-2-enamide
• 别名: (2E)-3-(1H-imidazol-4-yl)-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}acrylamide

理论计算性质

JChem

• Acid pKa: 13.645733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16978988
• LogD (pH = 7.4): 2.1419756
• Log P: 3.1901987
• 摩尔折射率: 122.2723 cm^3
• 极化性: 46.87908 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 3.37
• LOG S: -3.85
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7