4,7-dimethyl-2-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline

• ChemBase编号: 463030
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)N2C(C)CCCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)N1CCCCC1C
• InChI: InChI=1S/C22H30N4O/c1-15-7-8-19-17(3)23-22(24-20(19)14-15)25-12-9-18(10-13-25)21(27)26-11-5-4-6-16(26)2/h7-8,14,16,18H,4-6,9-13H2,1-3H3
• InChIKey: OHPFNGZOFSURKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7-dimethyl-2-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline
• IUPAC传统名: 4,7-dimethyl-2-[4-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]quinazoline
• 别名: 4,7-dimethyl-2-{4-[(2-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6724696
• LogD (pH = 7.4): 3.834618
• Log P: 3.8371453
• 摩尔折射率: 109.3661 cm^3
• 极化性: 42.57408 Å^3
• 极化表面积: 49.33 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: 3.35
• LOG S: -5.71
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2