2-(methoxymethyl)-5-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 480540
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(Cc2cnc(nc2)COC)CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)Oc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O3/c1-23-14-19-20-11-15(12-21-19)13-22-9-7-18(8-10-22)25-17-5-3-16(24-2)4-6-17/h3-6,11-12,18H,7-10,13-14H2,1-2H3
• InChIKey: JKFGUEZPAITTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{[4-(4-methoxyphenoxy)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.13991506
• LogD (pH = 7.4): 1.4241251
• Log P: 1.6929888
• 摩尔折射率: 96.7902 cm^3
• 极化性: 37.542797 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.96
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 7