N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide

• ChemBase编号: 497705
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N(Cc1c(OC)cccc1)(C1CC1)C(=O)CCC(N1CCN(CC1)C)C
• Canonical SMILES: COc1ccccc1CN(C(=O)CCC(N1CCN(CC1)C)C)C1CC1
• InChI: InChI=1S/C21H33N3O2/c1-17(23-14-12-22(2)13-15-23)8-11-21(25)24(19-9-10-19)16-18-6-4-5-7-20(18)26-3/h4-7,17,19H,8-16H2,1-3H3
• InChIKey: YDEMLMBRMZXXKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-4-(4-methylpiperazin-1-yl)pentanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.933144
• LogD (pH = 7.4): 0.75704306
• Log P: 2.1302972
• 摩尔折射率: 105.8986 cm^3
• 极化性: 41.43316 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.02
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8