3-[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)methyl]benzoic acid

• ChemBase编号: 855115
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C20H23N3O2/c24-20(25)16-4-1-3-15(12-16)11-14-7-9-23(10-8-14)19-17-5-2-6-18(17)21-13-22-19/h1,3-4,12-14H,2,5-11H2,(H,24,25)
• InChIKey: JUXDUROBTLPRAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-yl)methyl]benzoic acid
• 别名: 3-{[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.055505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3201253
• LogD (pH = 7.4): 0.9345623
• Log P: 2.4634223
• 摩尔折射率: 98.5646 cm^3
• 极化性: 36.47699 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: 3.98
• LOG S: -5.06
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4