4-{1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 777673
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(c2cc(N3CCCCC3)ncn2)CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCN(C1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C20H24N4O2/c25-20(26)16-6-4-15(5-7-16)17-8-11-24(13-17)19-12-18(21-14-22-19)23-9-2-1-3-10-23/h4-7,12,14,17H,1-3,8-11,13H2,(H,25,26)
• InChIKey: RNLYTBLOEYWBES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[6-(piperidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl}benzoic acid
• 别名: 4-{1-[6-(1-piperidinyl)-4-pyrimidinyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.78

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.194816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7644643
• LogD (pH = 7.4): 1.2065324
• Log P: 1.7277337
• 摩尔折射率: 103.7123 cm^3
• 极化性: 37.769993 Å^3
• 极化表面积: 69.56 Å^2