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

• ChemBase编号: 394869
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: C(=O)(c1cocc1)N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cocc1
• InChI: InChI=1S/C30H33N3O3/c1-31(22-26-9-5-8-25-7-2-3-11-29(25)26)21-24-6-4-10-28(20-24)36-19-17-32-13-15-33(16-14-32)30(34)27-12-18-35-23-27/h2-12,18,20,23H,13-17,19,21-22H2,1H3
• InChIKey: CBCKTUOBGNBBRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4496673
• LogD (pH = 7.4): 2.954195
• Log P: 4.5579996
• 摩尔折射率: 143.651 cm^3
• 极化性: 56.32586 Å^3
• 极化表面积: 49.16 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: 4.91
• LOG S: -3.28
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 9