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

• ChemBase编号: 700492
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(N2CCC(Cc3cc(C(=O)O)ccc3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N3O2/c1-13-19-8-5-17(20-13)21-9-6-14(7-10-21)11-15-3-2-4-16(12-15)18(22)23/h2-5,8,12,14H,6-7,9-11H2,1H3,(H,22,23)
• InChIKey: VFBCYQXQZNTDBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7100413
• LogD (pH = 7.4): 0.74644136
• Log P: 1.7498249
• 摩尔折射率: 90.7316 cm^3
• 极化性: 33.60147 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.15
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4