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

• ChemBase编号: 532569
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(Cn1ncnc1)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)Cn1cncn1)CC(C)C
• InChI: InChI=1S/C22H33N5O2/c1-18(2)12-26(22(28)15-27-17-23-16-24-27)13-19-8-10-25(11-9-19)14-20-6-4-5-7-21(20)29-3/h4-7,16-19H,8-15H2,1-3H3
• InChIKey: JBNLQSOTJMOSND-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)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.662418
• LogD (pH = 7.4): 1.102535
• Log P: 2.131491
• 摩尔折射率: 126.9248 cm^3
• 极化性: 44.309124 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.91
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7