ethyl 1-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-5,8-dimethoxyquinolin-2-yl)piperidine-4-carboxylate

• ChemBase编号: 590969
• 分子式: C29H35N3O6
• 平均质量: 521.6047
• 单一同位素质量: 521.25258586
• SMILES: c1(nc2c(cc1CNCC1Oc3c(OC1)cccc3)c(ccc2OC)OC)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(OC)ccc(c2cc1CNCC1COc2c(O1)cccc2)OC
• InChI: InChI=1S/C29H35N3O6/c1-4-36-29(33)19-11-13-32(14-12-19)28-20(15-22-23(34-2)9-10-26(35-3)27(22)31-28)16-30-17-21-18-37-24-7-5-6-8-25(24)38-21/h5-10,15,19,21,30H,4,11-14,16-18H2,1-3H3
• InChIKey: PHOITYIZFVTWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-5,8-dimethoxyquinolin-2-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-5,8-dimethoxyquinolin-2-yl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-5,8-dimethoxy-2-quinolinyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.257538
• LogD (pH = 7.4): 2.9463317
• Log P: 4.026841
• 摩尔折射率: 143.512 cm^3
• 极化性: 56.994297 Å^3
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 5.56
• LOG S: -5.96
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 6