(2S)-2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid

• ChemBase编号: 611758
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccncc2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)N[C@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C18H23N3O4/c22-16(13-5-9-21(10-6-13)17(23)14-1-2-14)20-15(18(24)25)11-12-3-7-19-8-4-12/h3-4,7-8,13-15H,1-2,5-6,9-11H2,(H,20,22)(H,24,25)/t15-/m0/s1
• InChIKey: MZROIFXXAFGKFY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• IUPAC传统名: (2S)-2-[(1-cyclopropanecarbonylpiperidin-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• 别名: N-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-3-(4-pyridinyl)-L-alanine

理论计算性质

JChem

• Acid pKa: 3.5122097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4463798
• LogD (pH = 7.4): -2.9835706
• Log P: -0.8915541
• 摩尔折射率: 89.7999 cm^3
• 极化性: 34.903618 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -1.43
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6