2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4,6-dimethylquinazoline

• ChemBase编号: 375784
• 分子式: C28H33FN4O2
• 平均质量: 476.5856232
• 单一同位素质量: 476.25875454
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N2CC(COc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C28H33FN4O2/c1-19-5-10-26-25(16-19)20(2)30-28(31-26)32-14-11-22(12-15-32)27(34)33-13-3-4-21(17-33)18-35-24-8-6-23(29)7-9-24/h5-10,16,21-22H,3-4,11-15,17-18H2,1-2H3
• InChIKey: XPZWWTDQTKDQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4,6-dimethylquinazoline
• IUPAC传统名: 2-{4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4,6-dimethylquinazoline
• 别名: 2-[4-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1-piperidinyl]-4,6-dimethylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8134813
• LogD (pH = 7.4): 4.8665533
• Log P: 4.8672748
• 摩尔折射率: 135.7251 cm^3
• 极化性: 52.480354 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -7.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5