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

• ChemBase编号: 833058
• 分子式: C27H31FN4O2
• 平均质量: 462.5590432
• 单一同位素质量: 462.24310447
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N2CC(COc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1F)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C27H31FN4O2/c1-19-22-8-2-4-10-24(22)30-27(29-19)31-15-12-21(13-16-31)26(33)32-14-6-7-20(17-32)18-34-25-11-5-3-9-23(25)28/h2-5,8-11,20-21H,6-7,12-18H2,1H3
• InChIKey: QAHCLJPVOLDDBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3118873
• LogD (pH = 7.4): 4.353298
• Log P: 4.353853
• 摩尔折射率: 130.6839 cm^3
• 极化性: 50.71798 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: 3.77
• LOG S: -6.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5