4-ethyl-6-{4-[3-(2-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine

• ChemBase编号: 686020
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2CC(C2)Oc2c(OC)cccc2)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C22H30N4O2/c1-4-17-13-22(24-16(2)23-17)25-11-9-18(10-12-25)26-14-19(15-26)28-21-8-6-5-7-20(21)27-3/h5-8,13,18-19H,4,9-12,14-15H2,1-3H3
• InChIKey: XQWINWQPZDBCES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[3-(2-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine
• IUPAC传统名: 4-ethyl-6-{4-[3-(2-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine
• 别名: 4-ethyl-6-{4-[3-(2-methoxyphenoxy)azetidin-1-yl]piperidin-1-yl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9040659
• LogD (pH = 7.4): 3.3512447
• Log P: 3.557107
• 摩尔折射率: 111.4749 cm^3
• 极化性: 42.634815 Å^3
• 极化表面积: 50.72 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: 2.99
• LOG S: -3.53
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6