(3S,5S)-1-(2-methylfuran-3-carbonyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 431285
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: N1(C(=O)c2c(occ2)C)C[C@@H](C(=O)NCc2ncccc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)c1ccoc1C)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C19H21N3O5/c1-12-16(5-7-27-12)18(24)22-10-13(8-14(11-22)19(25)26)17(23)21-9-15-4-2-3-6-20-15/h2-7,13-14H,8-11H2,1H3,(H,21,23)(H,25,26)/t13-,14-/m0/s1
• InChIKey: UKDKHOZFEMTZQF-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6998982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.146995
• LogD (pH = 7.4): -2.8244345
• Log P: -0.42565647
• 摩尔折射率: 95.5591 cm^3
• 极化性: 36.323196 Å^3
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.4
• LOG S: -1.58
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 5