N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methoxy-N-methylquinoline-4-carboxamide

• ChemBase编号: 834306
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: C(=O)(c1c2c(nc(c1)OC)cccc2)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H29N3O2/c1-28(26(30)23-16-25(31-2)27-24-12-6-5-11-22(23)24)20-10-7-13-29(17-20)21-14-18-8-3-4-9-19(18)15-21/h3-6,8-9,11-12,16,20-21H,7,10,13-15,17H2,1-2H3
• InChIKey: DKORMEMWJBLSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methoxy-N-methylquinoline-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-methoxy-N-methylquinoline-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-methoxy-N-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3539876
• LogD (pH = 7.4): 3.0169504
• Log P: 4.462678
• 摩尔折射率: 123.2055 cm^3
• 极化性: 48.412323 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.17
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3