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

• ChemBase编号: 459829
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: N1(C(=O)c2c(cco2)C)C[C@H](C(=O)NCc2cnccc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)c1occc1C)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C19H21N3O5/c1-12-4-6-27-16(12)18(24)22-10-14(7-15(11-22)19(25)26)17(23)21-9-13-3-2-5-20-8-13/h2-6,8,14-15H,7,9-11H2,1H3,(H,21,23)(H,25,26)/t14-,15+/m1/s1
• InChIKey: DVPWAKDYVGYGMV-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.12673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9002477
• LogD (pH = 7.4): -2.5743008
• Log P: -0.5679443
• 摩尔折射率: 95.8503 cm^3
• 极化性: 36.323193 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: -0.23
• LOG S: -1.72
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 5