1-(6-fluoro-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 316708
• 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)N(Cc2ccncc2)CC2OCCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C26H30FN5O2/c1-18-23-15-21(27)4-5-24(23)30-26(29-18)31-12-8-20(9-13-31)25(33)32(17-22-3-2-14-34-22)16-19-6-10-28-11-7-19/h4-7,10-11,15,20,22H,2-3,8-9,12-14,16-17H2,1H3
• InChIKey: LVPSROSEHOQWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0095735
• LogD (pH = 7.4): 3.1231825
• Log P: 3.1248744
• 摩尔折射率: 128.6909 cm^3
• 极化性: 49.835438 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -5.25
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6