1-{1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]piperidin-3-yl}ethan-1-one

• ChemBase编号: 394375
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(N2CC(C(=O)C)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)N1CCCC(C1)C(=O)C
• InChI: InChI=1S/C22H30N4O2/c1-15-20-7-6-19(28-3)13-21(20)24-22(23-15)25-11-8-18(9-12-25)26-10-4-5-17(14-26)16(2)27/h6-7,13,17-18H,4-5,8-12,14H2,1-3H3
• InChIKey: IIIJTJLMCYEELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]piperidin-3-yl}ethan-1-one
• IUPAC传统名: 1-{1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]piperidin-3-yl}ethanone
• 别名: 1-[1'-(7-methoxy-4-methyl-2-quinazolinyl)-1,4'-bipiperidin-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 18.666548
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5086852
• LogD (pH = 7.4): 1.2492819
• Log P: 2.7710412
• 摩尔折射率: 111.4599 cm^3
• 极化性: 43.709167 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.89
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3