4-[(1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]benzoic acid

• ChemBase编号: 446111
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(Cc2cnc(nc2)COC)CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-26-14-19-21-10-17(11-22-19)13-23-8-2-3-16(12-23)9-15-4-6-18(7-5-15)20(24)25/h4-7,10-11,16H,2-3,8-9,12-14H2,1H3,(H,24,25)
• InChIKey: QSDVADUYGWGTOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0516615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3398365
• LogD (pH = 7.4): -0.35679173
• Log P: -0.33230016
• 摩尔折射率: 100.9086 cm^3
• 极化性: 38.43928 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.48
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7