1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 422779
• 分子式: C27H29F3N4O2
• 平均质量: 498.5399696
• 单一同位素质量: 498.22426085
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C27H29F3N4O2/c1-18-22-7-2-3-8-23(22)32-25(31-18)34-13-9-19(10-14-34)24(35)33-15-11-26(36,12-16-33)20-5-4-6-21(17-20)27(28,29)30/h2-8,17,19,36H,9-16H2,1H3
• InChIKey: CYQOOHVGUUWZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[1-(4-methylquinazolin-2-yl)piperidine-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-{[1-(4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8589673
• LogD (pH = 7.4): 3.9003775
• Log P: 3.9009326
• 摩尔折射率: 131.9643 cm^3
• 极化性: 50.122818 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.98
• LOG S: -8.03
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3