1-(6-cyclopropylpyrimidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 331297
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc(c1)C1CC1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23N3O3/c27-22(28)23(29-19-8-7-16-3-1-2-4-18(16)13-19)9-11-26(12-10-23)21-14-20(17-5-6-17)24-15-25-21/h1-4,7-8,13-15,17H,5-6,9-12H2,(H,27,28)
• InChIKey: ZJTOZVVJPCODJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4615753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9156842
• LogD (pH = 7.4): 0.7094629
• Log P: 2.0778177
• 摩尔折射率: 110.0139 cm^3
• 极化性: 42.99069 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.9
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5