2-(methoxymethyl)-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine

• ChemBase编号: 629333
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(CC(c2ccccc2)(CCC1)C)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-19(17-7-4-3-5-8-17)9-6-10-22(15-19)13-16-11-20-18(14-23-2)21-12-16/h3-5,7-8,11-12H,6,9-10,13-15H2,1-2H3
• InChIKey: HAMUPKPNECLLBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine
• 别名: 2-(methoxymethyl)-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21304457
• LogD (pH = 7.4): 2.001919
• Log P: 3.0246477
• 摩尔折射率: 93.4495 cm^3
• 极化性: 36.124092 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.47
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5