({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 656027
• 分子式: C31H39N3O2
• 平均质量: 485.66026
• 单一同位素质量: 485.3042275
• SMILES: N1(C(=O)C2CCCCC2)CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)C1CCCCC1
• InChI: InChI=1S/C31H39N3O2/c1-33(21-25-14-15-30-28(18-25)12-6-16-32-30)20-24-8-5-13-29(19-24)36-23-26-9-7-17-34(22-26)31(35)27-10-3-2-4-11-27/h5-6,8,12-16,18-19,26-27H,2-4,7,9-11,17,20-23H2,1H3
• InChIKey: PFHALVMTGALYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: ({3-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)(methyl)(quinolin-6-ylmethyl)amine
• 别名: (3-{[1-(cyclohexylcarbonyl)-3-piperidinyl]methoxy}benzyl)methyl(6-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5880442
• LogD (pH = 7.4): 4.3440423
• Log P: 5.508459
• 摩尔折射率: 145.2415 cm^3
• 极化性: 58.012505 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.63
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8