6-fluoro-4-methyl-2-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}quinazoline

• ChemBase编号: 327002
• 分子式: C26H30FN5O2
• 平均质量: 463.5471032
• 单一同位素质量: 463.23835345
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)N2CC(OCc3cnccc3)CCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C26H30FN5O2/c1-18-23-14-21(27)6-7-24(23)30-26(29-18)31-12-8-20(9-13-31)25(33)32-11-3-5-22(16-32)34-17-19-4-2-10-28-15-19/h2,4,6-7,10,14-15,20,22H,3,5,8-9,11-13,16-17H2,1H3
• InChIKey: YIQUILYLGPTUKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-methyl-2-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• IUPAC传统名: 6-fluoro-4-methyl-2-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}quinazoline
• 别名: 6-fluoro-4-methyl-2-(4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1-piperidinyl)quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0590284
• LogD (pH = 7.4): 3.123977
• Log P: 3.1248744
• 摩尔折射率: 128.6909 cm^3
• 极化性: 49.834103 Å^3
• 极化表面积: 71.45 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: 2.72
• LOG S: -5.71
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5