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

• ChemBase编号: 401195
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(N2CC(C(=O)CC(C)C)CCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C25H36N4O2/c1-17(2)14-24(30)19-6-5-11-29(16-19)20-9-12-28(13-10-20)25-26-18(3)22-8-7-21(31-4)15-23(22)27-25/h7-8,15,17,19-20H,5-6,9-14,16H2,1-4H3
• InChIKey: YTSMOGFUKNFIGB-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}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-[1'-(7-methoxy-4-methyl-2-quinazolinyl)-1,4'-bipiperidin-3-yl]-3-methyl-1-butanone

理论计算性质

JChem

• Acid pKa: 19.017838
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9991542
• LogD (pH = 7.4): 2.8097773
• Log P: 4.2031646
• 摩尔折射率: 125.2364 cm^3
• 极化性: 49.241806 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: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.11
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4