5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 534190
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(ncc(CN2CC(C2)Oc2cc(OC)ccc2)cn1)N1CCCCC1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C20H26N4O2/c1-25-17-6-5-7-18(10-17)26-19-14-23(15-19)13-16-11-21-20(22-12-16)24-8-3-2-4-9-24/h5-7,10-12,19H,2-4,8-9,13-15H2,1H3
• InChIKey: VTYLJJXOKPDKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine
• 别名: 5-{[3-(3-methoxyphenoxy)-1-azetidinyl]methyl}-2-(1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5769227
• LogD (pH = 7.4): 2.9939244
• Log P: 3.0029488
• 摩尔折射率: 102.4982 cm^3
• 极化性: 39.105587 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: 2.76
• LOG S: -3.13
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6