1-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 536149
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(CCN(Cc2cnc(nc2)COC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-16(24)20(18-6-4-3-5-7-18)8-10-23(11-9-20)14-17-12-21-19(15-25-2)22-13-17/h3-7,12-13H,8-11,14-15H2,1-2H3
• InChIKey: FPTHDWBUHCDYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-phenylpiperidin-4-yl)ethanone
• 别名: 1-(1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.608189
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59246856
• LogD (pH = 7.4): 2.1874952
• Log P: 2.4866576
• 摩尔折射率: 98.8718 cm^3
• 极化性: 38.102688 Å^3
• 极化表面积: 55.32 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: 0.79
• LOG S: -1.34
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6