1-(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 415260
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C2CCN(Cc3cnc(nc3)C(C)C)CC2)CCC(C(=O)O)CC1
• Canonical SMILES: CC(c1ncc(cn1)CN1CCC(CC1)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)18-20-11-15(12-21-18)13-22-7-5-17(6-8-22)23-9-3-16(4-10-23)19(24)25/h11-12,14,16-17H,3-10,13H2,1-2H3,(H,24,25)
• InChIKey: CXDRWZLFFGSOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{1-[(2-isopropylpyrimidin-5-yl)methyl]piperidin-4-yl}piperidine-4-carboxylic acid
• 别名: 1'-[(2-isopropylpyrimidin-5-yl)methyl]-1,4'-bipiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0212755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8322288
• LogD (pH = 7.4): -1.1845266
• Log P: -1.1718988
• 摩尔折射率: 98.9238 cm^3
• 极化性: 38.189568 Å^3
• 极化表面积: 69.56 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -4.6
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5