1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 717342
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1c(N2CC(C(=O)O)(CC=C)CCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: C=CCC1(CCCN(C1)c1nccc(n1)N1CCC(CC1)O)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-2-7-18(16(24)25)8-3-10-22(13-18)17-19-9-4-15(20-17)21-11-5-14(23)6-12-21/h2,4,9,14,23H,1,3,5-8,10-13H2,(H,24,25)
• InChIKey: CRQCUKOKEWPYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[4-(4-hydroxy-1-piperidinyl)-2-pyrimidinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9449708
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.53885525
• LogD (pH = 7.4): -0.036934283
• Log P: 0.5634646
• 摩尔折射率: 97.5383 cm^3
• 极化性: 36.062637 Å^3
• 极化表面积: 89.79 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: 2
• Log P: 2.41
• LOG S: -3.39
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5