N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 755834
• 分子式: C32H39N3O4
• 平均质量: 529.66976
• 单一同位素质量: 529.29405674
• SMILES: c1(c(CN(C(=O)C2CCCCC2)CC2Oc3c(OC2)cccc3)cc2c(n1)ccc(c2)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc2ccc(cc2cc1CN(C(=O)C1CCCCC1)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C32H39N3O4/c1-22-11-12-28-24(17-22)18-25(31(33-28)34-15-13-26(36)14-16-34)19-35(32(37)23-7-3-2-4-8-23)20-27-21-38-29-9-5-6-10-30(29)39-27/h5-6,9-12,17-18,23,26-27,36H,2-4,7-8,13-16,19-21H2,1H3
• InChIKey: ASYWRXXTLVPULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxypiperidin-1-yl)-6-methylquinolin-3-yl]methyl}cyclohexanecarboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[2-(4-hydroxy-1-piperidinyl)-6-methyl-3-quinolinyl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.953555
• LogD (pH = 7.4): 5.3139353
• Log P: 5.3212967
• 摩尔折射率: 152.2196 cm^3
• 极化性: 59.89477 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.79
• LOG S: -6.85
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6