[(3-{[1-(2-cyclopropylquinoline-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 588956
• 分子式: C31H33N3O2S
• 平均质量: 511.67762
• 单一同位素质量: 511.22934831
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN(Cc4sccc4)C)ccc3)CC2)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C31H33N3O2S/c1-33(21-26-8-5-17-37-26)20-22-6-4-7-25(18-22)36-24-13-15-34(16-14-24)31(35)28-19-30(23-11-12-23)32-29-10-3-2-9-27(28)29/h2-10,17-19,23-24H,11-16,20-21H2,1H3
• InChIKey: PFPYZLSZVXFHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2-cyclopropylquinoline-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2-cyclopropylquinoline-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-({1-[(2-cyclopropyl-4-quinolinyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.805303
• LogD (pH = 7.4): 4.5748606
• Log P: 5.5710216
• 摩尔折射率: 148.8712 cm^3
• 极化性: 58.55877 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: 4.62
• LOG S: -6.76
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8