[(3-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 661541
• 分子式: C33H35N3O4
• 平均质量: 537.6487
• 单一同位素质量: 537.26275662
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H35N3O4/c1-35(22-27-9-5-8-25-10-6-16-34-32(25)27)21-24-7-4-12-29(19-24)38-18-15-28-11-2-3-17-36(28)33(37)26-13-14-30-31(20-26)40-23-39-30/h4-10,12-14,16,19-20,28H,2-3,11,15,17-18,21-23H2,1H3
• InChIKey: GQRNUYPINCYTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: [(3-{2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(quinolin-8-ylmethyl)amine
• 别名: (3-{2-[1-(1,3-benzodioxol-5-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methyl(8-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3405938
• LogD (pH = 7.4): 4.059786
• Log P: 5.332139
• 摩尔折射率: 155.0031 cm^3
• 极化性: 61.327377 Å^3
• 极化表面积: 64.13 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: 5.09
• LOG S: -5.16
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9