1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 395917
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2nc(N3CC(CC3)O)ccn2)CC1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H24N6O3/c1-13-10-20-24(11-13)18(16(26)27)4-8-22(9-5-18)17-19-6-2-15(21-17)23-7-3-14(25)12-23/h2,6,10-11,14,25H,3-5,7-9,12H2,1H3,(H,26,27)
• InChIKey: RUZAOXUCIOGVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.325122
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.45767152
• LogD (pH = 7.4): -1.0418787
• Log P: -0.44279534
• 摩尔折射率: 112.2879 cm^3
• 极化性: 37.15638 Å^3
• 极化表面积: 107.61 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: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.32
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4