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

• ChemBase编号: 816951
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(Cc2cnc(nc2)COC)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H25N3O2/c1-15-4-3-5-18(10-15)24-17-6-8-22(9-7-17)13-16-11-20-19(14-23-2)21-12-16/h3-5,10-12,17H,6-9,13-14H2,1-2H3
• InChIKey: ZBDHSIOYLJIVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{[4-(3-methylphenoxy)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5340627
• LogD (pH = 7.4): 2.109447
• Log P: 2.3888798
• 摩尔折射率: 95.3682 cm^3
• 极化性: 36.79036 Å^3
• 极化表面积: 47.48 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: 1.98
• LOG S: -2.27
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6