[(3-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 392214
• 分子式: C33H37N3O3
• 平均质量: 523.66518
• 单一同位素质量: 523.28349206
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)CCOc1cccc(c1)CN(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C33H37N3O3/c1-34(25-28-12-8-11-27-10-3-4-14-30(27)28)24-26-9-7-13-29(23-26)39-22-21-35-17-19-36(20-18-35)33(37)31-15-5-6-16-32(31)38-2/h3-16,23H,17-22,24-25H2,1-2H3
• InChIKey: FWCZNRFEUSRUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: (3-{2-[4-(2-methoxybenzoyl)-1-piperazinyl]ethoxy}benzyl)methyl(1-naphthylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0494635
• LogD (pH = 7.4): 3.6450644
• Log P: 5.2600827
• 摩尔折射率: 157.6008 cm^3
• 极化性: 62.00759 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.87
• LOG S: -4.18
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9