(3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 591563
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: [C@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(nc1)C)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)6-7-21-10-14(8-15(11-21)18(23)24)17(22)20-16-5-4-13(3)19-9-16/h4-6,9,14-15H,7-8,10-11H2,1-3H3,(H,20,22)(H,23,24)/t14-,15-/m0/s1
• InChIKey: RLRPWUZPYVBYNS-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(3-methyl-2-buten-1-yl)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2825153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2976202
• LogD (pH = 7.4): -1.2291124
• Log P: -1.2272174
• 摩尔折射率: 94.132 cm^3
• 极化性: 35.566612 Å^3
• 极化表面积: 82.53 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: 1.95
• LOG S: -3.28
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5