(3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 835117
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1c(nccc1)N
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)Cc1cccnc1N)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN4O3/c20-15-3-5-16(6-4-15)23-18(25)13-8-14(19(26)27)11-24(10-13)9-12-2-1-7-22-17(12)21/h1-7,13-14H,8-11H2,(H2,21,22)(H,23,25)(H,26,27)/t13-,14-/m0/s1
• InChIKey: GTZGWIWSGBZNAY-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-[(2-amino-3-pyridinyl)methyl]-5-{[(4-fluorophenyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.030846
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1351402
• LogD (pH = 7.4): -1.100686
• Log P: -1.0885545
• 摩尔折射率: 100.2652 cm^3
• 极化性: 37.120777 Å^3
• 极化表面积: 108.55 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: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.58
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 5