6-fluoro-2-{4-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline

• ChemBase编号: 393228
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C27H31FN4O3/c1-18-22-17-20(28)7-8-23(22)30-27(29-18)32-13-9-19(10-14-32)26(33)31-15-11-21(12-16-31)35-25-6-4-3-5-24(25)34-2/h3-8,17,19,21H,9-16H2,1-2H3
• InChIKey: ACHMUNRVLRKVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{4-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• IUPAC传统名: 6-fluoro-2-{4-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• 别名: 6-fluoro-2-(4-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-1-piperidinyl)-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6883268
• LogD (pH = 7.4): 3.6939523
• Log P: 3.6940246
• 摩尔折射率: 132.4279 cm^3
• 极化性: 51.400845 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -6.18
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4