N-(cyclopropylmethyl)-1-(4,7-dimethylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 364596
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CC(C(=O)N(CC2CC2)CC2OCCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C25H34N4O2/c1-17-7-10-22-18(2)26-25(27-23(22)13-17)28-11-3-5-20(15-28)24(30)29(14-19-8-9-19)16-21-6-4-12-31-21/h7,10,13,19-21H,3-6,8-9,11-12,14-16H2,1-2H3
• InChIKey: SLPUODFLPUMGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-(4,7-dimethylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-(4,7-dimethylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-1-(4,7-dimethyl-2-quinazolinyl)-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7628932
• LogD (pH = 7.4): 3.922793
• Log P: 3.925278
• 摩尔折射率: 122.848 cm^3
• 极化性: 48.05107 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.67
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6