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

• ChemBase编号: 779094
• 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)NCc2cnccc2)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)NCc1cccnc1)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)5-7-21-11-15(8-16(12-21)18(23)24)17(22)20-10-14-4-3-6-19-9-14/h3-6,9,15-16H,7-8,10-12H2,1-2H3,(H,20,22)(H,23,24)/t15-,16-/m0/s1
• InChIKey: XUJOCIWBMJUWIT-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.383864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7150186
• LogD (pH = 7.4): -1.6516488
• Log P: -1.6507363
• 摩尔折射率: 92.5947 cm^3
• 极化性: 35.649418 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -1.25
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6