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

• ChemBase编号: 383122
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1)C1CCC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C30H37N3O2/c1-31(23-27-12-5-9-25-8-2-3-14-29(25)27)22-24-7-4-13-28(21-24)35-20-19-32-15-17-33(18-16-32)30(34)26-10-6-11-26/h2-5,7-9,12-14,21,26H,6,10-11,15-20,22-23H2,1H3
• InChIKey: VMJFTMIALOLPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[2-(4-cyclobutanecarbonylpiperazin-1-yl)ethoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: ({3-[2-(4-cyclobutanecarbonylpiperazin-1-yl)ethoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine
• 别名: (3-{2-[4-(cyclobutylcarbonyl)-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): 0.4393649
• LogD (pH = 7.4): 3.1535974
• Log P: 4.7879443
• 摩尔折射率: 142.4673 cm^3
• 极化性: 56.76112 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 5.07
• LOG S: -3.22
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9