N,2-dicyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)quinoline-4-carboxamide

• ChemBase编号: 591488
• 分子式: C30H35N3O2
• 平均质量: 469.6178
• 单一同位素质量: 469.27292738
• SMILES: C(=O)(c1cc(nc2c1cccc2)C1CC1)N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)C1CC1)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C30H35N3O2/c34-30(27-20-29(23-11-12-23)31-28-10-3-2-9-26(27)28)33(24-13-14-24)21-22-7-6-8-25(19-22)35-18-17-32-15-4-1-5-16-32/h2-3,6-10,19-20,23-24H,1,4-5,11-18,21H2
• InChIKey: DRHLDSWAZWUVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dicyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)quinoline-4-carboxamide
• IUPAC传统名: N,2-dicyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)quinoline-4-carboxamide
• 别名: N,2-dicyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1219609
• LogD (pH = 7.4): 3.7805786
• Log P: 5.2414365
• 摩尔折射率: 139.2899 cm^3
• 极化性: 55.130928 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.64
• LOG S: -5.14
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9