[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 854916
• 分子式: C32H33N3O4
• 平均质量: 523.62212
• 单一同位素质量: 523.24710655
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H33N3O4/c1-34(19-24-9-11-29-26(15-24)7-3-13-33-29)18-23-5-2-8-28(16-23)37-21-25-6-4-14-35(20-25)32(36)27-10-12-30-31(17-27)39-22-38-30/h2-3,5,7-13,15-17,25H,4,6,14,18-22H2,1H3
• InChIKey: XPZYMZAUFCMFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: (3-{[1-(1,3-benzodioxol-5-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)methyl(6-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.951952
• LogD (pH = 7.4): 3.707948
• Log P: 4.872365
• 摩尔折射率: 150.4767 cm^3
• 极化性: 59.481785 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.09
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8