[(3-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 757612
• 分子式: C33H35N3O4
• 平均质量: 537.6487
• 单一同位素质量: 537.26275662
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(Cc2c3c(ccc2)cccc3)C)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H35N3O4/c1-34(23-28-9-5-8-26-7-2-3-11-30(26)28)22-25-6-4-10-29(20-25)38-19-18-35-14-16-36(17-15-35)33(37)27-12-13-31-32(21-27)40-24-39-31/h2-13,20-21H,14-19,22-24H2,1H3
• InChIKey: NOQMCLMOJOCLQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: (3-{2-[4-(1,3-benzodioxol-5-ylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methyl(1-naphthylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7869246
• LogD (pH = 7.4): 3.420448
• Log P: 5.0409875
• 摩尔折射率: 156.9045 cm^3
• 极化性: 61.91192 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.53
• LOG S: -3.42
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9