2-{[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase编号: 643883
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(ncccn1)OC1CCN(Cc2cc(c(cc2)OCC=C(C)C)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C22H29N3O3/c1-17(2)9-14-27-20-6-5-18(15-21(20)26-3)16-25-12-7-19(8-13-25)28-22-23-10-4-11-24-22/h4-6,9-11,15,19H,7-8,12-14,16H2,1-3H3
• InChIKey: KZEHBCPGGWRSAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]oxy}pyrimidine
• IUPAC传统名: 2-{[1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]oxy}pyrimidine
• 别名: 2-[(1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}piperidin-4-yl)oxy]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2780181
• LogD (pH = 7.4): 2.953573
• Log P: 3.368033
• 摩尔折射率: 111.2398 cm^3
• 极化性: 42.822758 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.27
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 8