N-[(4-methoxynaphthalen-1-yl)methyl]-3-(4-methylpiperazin-1-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 599927
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N(C(=O)CCN1CCN(CC1)C)(Cc1c2c(c(cc1)OC)cccc2)C(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(C(=O)CCN1CCN(CC1)C)C(C)C
• InChI: InChI=1S/C23H33N3O2/c1-18(2)26(23(27)11-12-25-15-13-24(3)14-16-25)17-19-9-10-22(28-4)21-8-6-5-7-20(19)21/h5-10,18H,11-17H2,1-4H3
• InChIKey: VGIHCNHURYXEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxynaphthalen-1-yl)methyl]-3-(4-methylpiperazin-1-yl)-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-N-[(4-methoxynaphthalen-1-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide
• 别名: N-isopropyl-N-[(4-methoxy-1-naphthyl)methyl]-3-(4-methylpiperazin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1970936
• LogD (pH = 7.4): 1.5451797
• Log P: 2.722356
• 摩尔折射率: 115.1312 cm^3
• 极化性: 46.02783 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.25
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7