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

• ChemBase编号: 326342
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1)C1CC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C29H35N3O2/c1-30(22-26-9-5-8-24-7-2-3-11-28(24)26)21-23-6-4-10-27(20-23)34-19-18-31-14-16-32(17-15-31)29(33)25-12-13-25/h2-11,20,25H,12-19,21-22H2,1H3
• InChIKey: REPSUELNFHOMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[2-(4-cyclopropanecarbonylpiperazin-1-yl)ethoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: ({3-[2-(4-cyclopropanecarbonylpiperazin-1-yl)ethoxy]phenyl}methyl)(methyl)(naphthalen-1-ylmethyl)amine
• 别名: (3-{2-[4-(cyclopropylcarbonyl)-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): -0.005203736
• LogD (pH = 7.4): 2.7090287
• Log P: 4.3433757
• 摩尔折射率: 137.8663 cm^3
• 极化性: 54.914577 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: 4.51
• LOG S: -2.87
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9