(3S,5S)-5-(morpholine-4-carbonyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 851739
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: [C@H]1(C(=O)N2CCOCC2)C[C@H](C(=O)O)CN(C1)Cc1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN1C[C@H](C[C@@H](C1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-2-3-17-20-9-14(10-21-17)11-22-12-15(8-16(13-22)19(25)26)18(24)23-4-6-27-7-5-23/h9-10,15-16H,2-8,11-13H2,1H3,(H,25,26)/t15-,16-/m0/s1
• InChIKey: RUDQDSYKZGFUKO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(morpholine-4-carbonyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-(morpholine-4-carbonyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-(4-morpholinylcarbonyl)-1-[(2-propyl-5-pyrimidinyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.949955
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3705733
• LogD (pH = 7.4): -2.4054296
• Log P: -2.3709517
• 摩尔折射率: 100.1212 cm^3
• 极化性: 38.622177 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.24
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6