(3S,5R)-1-[(2-ethylphenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 718630
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: [C@@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C22H27N3O3/c1-3-16-6-4-5-7-17(16)12-25-13-18(10-19(14-25)22(27)28)21(26)24-20-9-8-15(2)23-11-20/h4-9,11,18-19H,3,10,12-14H2,1-2H3,(H,24,26)(H,27,28)/t18-,19+/m1/s1
• InChIKey: RLNHLLDKKLMOGE-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3227615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.021108946
• LogD (pH = 7.4): 0.094561465
• Log P: 0.09445618
• 摩尔折射率: 109.2686 cm^3
• 极化性: 41.630535 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: 2.62
• LOG S: -4.22
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6