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

• ChemBase编号: 350676
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: [C@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)CCCC
• Canonical SMILES: CCCCN1C[C@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C17H25N3O3/c1-3-4-7-20-10-13(8-14(11-20)17(22)23)16(21)19-15-6-5-12(2)18-9-15/h5-6,9,13-14H,3-4,7-8,10-11H2,1-2H3,(H,19,21)(H,22,23)/t13-,14-/m0/s1
• InChIKey: VYMNAOCVNWKJKS-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.25722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3356405
• LogD (pH = 7.4): -1.2629741
• Log P: -1.2638711
• 摩尔折射率: 88.8874 cm^3
• 极化性: 33.973743 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: 1.68
• LOG S: -2.96
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6