1-{3-[(4,4-difluoropiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol

• ChemBase编号: 782408
• 分子式: C21H27F2N3O
• 平均质量: 375.4553864
• 单一同位素质量: 375.21221894
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCC(CC1)(F)F)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCC(CC1)(F)F)C
• InChI: InChI=1S/C21H27F2N3O/c1-15-4-5-19-16(11-15)12-17(13-25-9-6-21(22,23)7-10-25)20(24-19)26-8-2-3-18(27)14-26/h4-5,11-12,18,27H,2-3,6-10,13-14H2,1H3
• InChIKey: BIJYQINVFUYEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• 别名: 1-{3-[(4,4-difluoro-1-piperidinyl)methyl]-6-methyl-2-quinolinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9224386
• LogD (pH = 7.4): 3.6429842
• Log P: 4.1334066
• 摩尔折射率: 103.4114 cm^3
• 极化性: 40.15073 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -1.22
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3