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

• ChemBase编号: 792700
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(Cc2cnc(nc2)CCOC)CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCC(CC1)Oc1ccc(cc1)OC
• InChI: InChI=1S/C20H27N3O3/c1-24-12-9-20-21-13-16(14-22-20)15-23-10-7-19(8-11-23)26-18-5-3-17(25-2)4-6-18/h3-6,13-14,19H,7-12,15H2,1-2H3
• InChIKey: NGSVVMGSPYCOEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-5-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(2-methoxyethyl)-5-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-methoxyethyl)-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): -0.03726065
• LogD (pH = 7.4): 1.5706089
• Log P: 1.8837692
• 摩尔折射率: 101.4896 cm^3
• 极化性: 39.30941 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: 1.65
• LOG S: -2.21
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 8