2-{4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-6-fluoro-4-methylquinazoline

• ChemBase编号: 319401
• 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)N2CC(c3c(c(OC)ccc3)OC)CC2)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C27H31FN4O3/c1-17-22-15-20(28)7-8-23(22)30-27(29-17)31-12-9-18(10-13-31)26(33)32-14-11-19(16-32)21-5-4-6-24(34-2)25(21)35-3/h4-8,15,18-19H,9-14,16H2,1-3H3
• InChIKey: HHXDBRSCVOVZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-6-fluoro-4-methylquinazoline
• IUPAC传统名: 2-{4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl}-6-fluoro-4-methylquinazoline
• 别名: 2-(4-{[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1-piperidinyl)-6-fluoro-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.783019
• LogD (pH = 7.4): 3.7886443
• Log P: 3.7887163
• 摩尔折射率: 133.0145 cm^3
• 极化性: 51.398003 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: 2.75
• LOG S: -6.15
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3