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

• ChemBase编号: 314907
• 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)OCC)C)N1CCC(C(=O)N2C(c3ccc(cc3)F)CCCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C28H33FN4O2/c1-3-35-23-11-12-25-24(18-23)19(2)30-28(31-25)32-16-13-21(14-17-32)27(34)33-15-5-4-6-26(33)20-7-9-22(29)10-8-20/h7-12,18,21,26H,3-6,13-17H2,1-2H3
• InChIKey: VVYMTDBQBZHFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-2-{4-[2-(4-fluorophenyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• IUPAC传统名: 6-ethoxy-2-{4-[2-(4-fluorophenyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• 别名: 6-ethoxy-2-(4-{[2-(4-fluorophenyl)-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): 4.986244
• LogD (pH = 7.4): 5.032603
• Log P: 5.033228
• 摩尔折射率: 135.6171 cm^3
• 极化性: 52.552715 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -8.56
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3