4-methyl-2-[4-(piperidin-1-yl)piperidin-1-yl]quinazoline

• ChemBase编号: 320187
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: Cc1nc(nc2c1cccc2)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C19H26N4/c1-15-17-7-3-4-8-18(17)21-19(20-15)23-13-9-16(10-14-23)22-11-5-2-6-12-22/h3-4,7-8,16H,2,5-6,9-14H2,1H3
• InChIKey: KZVXCUDTJFXSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(piperidin-1-yl)piperidin-1-yl]quinazoline
• IUPAC传统名: 4-methyl-2-[4-(piperidin-1-yl)piperidin-1-yl]quinazoline
• 别名: 1'-(4-methylquinazolin-2-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19323318
• LogD (pH = 7.4): 1.1129367
• Log P: 3.220435
• 摩尔折射率: 95.3597 cm^3
• 极化性: 37.48325 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.58
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2