N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2,2-diphenylacetamide

• ChemBase编号: 488183
• 分子式: C33H35N3O2
• 平均质量: 505.6499
• 单一同位素质量: 505.27292738
• SMILES: C(=O)(N(Cc1c(nc2c(c1)cccc2C)N1CCC(CC1)O)C1CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)C(c1ccccc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C33H35N3O2/c1-23-9-8-14-26-21-27(32(34-31(23)26)35-19-17-29(37)18-20-35)22-36(28-15-16-28)33(38)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-14,21,28-30,37H,15-20,22H2,1H3
• InChIKey: WJDUFOCHKCRJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2,2-diphenylacetamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2,2-diphenylacetamide
• 别名: N-cyclopropyl-N-{[2-(4-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.5058775
• LogD (pH = 7.4): 5.804281
• Log P: 5.8098683
• 摩尔折射率: 152.9034 cm^3
• 极化性: 59.711956 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.84
• LOG S: -7.18
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7