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

• ChemBase编号: 737563
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@H]1(C(=O)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C20H25N3O4/c1-3-17-6-7-18(27-17)12-23-10-14(8-15(11-23)20(25)26)19(24)22-16-5-4-13(2)21-9-16/h4-7,9,14-15H,3,8,10-12H2,1-2H3,(H,22,24)(H,25,26)/t14-,15-/m0/s1
• InChIKey: MQSVBQNZTPCINW-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3920872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1528395
• LogD (pH = 7.4): -1.0899324
• Log P: -1.0824752
• 摩尔折射率: 101.691 cm^3
• 极化性: 38.52972 Å^3
• 极化表面积: 95.67 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: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.43
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 6