(3S,5R)-1-(oxan-4-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 558181
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C[C@H](C(=O)NCc2ncccc2)C[C@@H](C1)C(=O)O)C1CCOCC1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)C1CCOCC1)NCc1ccccn1
• InChI: InChI=1S/C18H25N3O4/c22-17(20-10-15-3-1-2-6-19-15)13-9-14(18(23)24)12-21(11-13)16-4-7-25-8-5-16/h1-3,6,13-14,16H,4-5,7-12H2,(H,20,22)(H,23,24)/t13-,14+/m1/s1
• InChIKey: LMLQVYDVANGINL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(oxan-4-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(oxan-4-yl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-{[(2-pyridinylmethyl)amino]carbonyl}-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.115159
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.981512
• LogD (pH = 7.4): -2.9675505
• Log P: -2.9674535
• 摩尔折射率: 91.4298 cm^3
• 极化性: 35.89018 Å^3
• 极化表面积: 91.76 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: 1.07
• LOG S: -1.35
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5