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

• ChemBase编号: 371489
• 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)NCc2ncccc2)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)NCc1ccccn1)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)6-8-21-11-14(9-15(12-21)18(23)24)17(22)20-10-16-5-3-4-7-19-16/h3-7,14-15H,8-12H2,1-2H3,(H,20,22)(H,23,24)/t14-,15+/m1/s1
• InChIKey: DBTVFMCZTLBASV-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.961806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5958982
• LogD (pH = 7.4): -1.5702732
• Log P: -1.56841
• 摩尔折射率: 92.0725 cm^3
• 极化性: 35.65025 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