N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 585887
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: n1(nc(cc1)C)CC(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)Cn1ccc(n1)C)CC(C)C
• InChI: InChI=1S/C24H36N4O2/c1-19(2)15-27(24(29)18-28-14-9-20(3)25-28)16-21-10-12-26(13-11-21)17-22-7-5-6-8-23(22)30-4/h5-9,14,19,21H,10-13,15-18H2,1-4H3
• InChIKey: JSYVDGAGBZEQPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15479077
• LogD (pH = 7.4): 1.9204162
• Log P: 2.9493809
• 摩尔折射率: 132.3422 cm^3
• 极化性: 46.954338 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.52
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7