2-(methoxymethyl)-5-{[3-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 695890
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(Cc2cnc(nc2)COC)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)COc1ccc(cc1)OC
• InChI: InChI=1S/C20H27N3O3/c1-24-15-20-21-10-17(11-22-20)13-23-9-3-4-16(12-23)14-26-19-7-5-18(25-2)6-8-19/h5-8,10-11,16H,3-4,9,12-15H2,1-2H3
• InChIKey: YVGXELVJPQBNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[3-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[3-(4-methoxyphenoxymethyl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(methoxymethyl)-5-({3-[(4-methoxyphenoxy)methyl]-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): -0.0725883
• LogD (pH = 7.4): 1.6535224
• Log P: 2.1665907
• 摩尔折射率: 101.5094 cm^3
• 极化性: 39.38364 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: 1.82
• LOG S: -2.35
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 8