1-(4,6-dimethylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-propylpiperidine-4-carboxamide

• ChemBase编号: 400915
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)N(CC2OCCC2)CCC)CC1
• Canonical SMILES: CCCN(C(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)CC1CCCO1
• InChI: InChI=1S/C24H34N4O2/c1-4-11-28(16-20-6-5-14-30-20)23(29)19-9-12-27(13-10-19)24-25-18(3)21-15-17(2)7-8-22(21)26-24/h7-8,15,19-20H,4-6,9-14,16H2,1-3H3
• InChIKey: JGSNVJDVVXNWPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-propylpiperidine-4-carboxamide
• IUPAC传统名: 1-(4,6-dimethylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)-N-propylpiperidine-4-carboxamide
• 别名: 1-(4,6-dimethyl-2-quinazolinyl)-N-propyl-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.81433
• LogD (pH = 7.4): 3.867402
• Log P: 3.8681235
• 摩尔折射率: 120.3326 cm^3
• 极化性: 46.94047 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: 4.06
• LOG S: -5.5
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4