2-(5-{1-[(2S)-2-methoxy-2-phenylacetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 481531
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)[C@H](c1ccccc1)OC
• Canonical SMILES: CO[C@H](C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O)c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-26-18(14-5-3-2-4-6-14)19(25)22-9-7-13(8-10-22)16-11-15(20-21-16)12-17(23)24/h2-6,11,13,18H,7-10,12H2,1H3,(H,20,21)(H,23,24)/t18-/m0/s1
• InChIKey: LIGFEHANVCAJJV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(2S)-2-methoxy-2-phenylacetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[(2S)-2-methoxy-2-phenylacetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: (5-{1-[(2S)-2-methoxy-2-phenylacetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.059619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16423623
• LogD (pH = 7.4): -1.5058256
• Log P: 1.6203909
• 摩尔折射率: 96.4337 cm^3
• 极化性: 36.855526 Å^3
• 极化表面积: 95.52 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: 1.67
• LOG S: -3.23
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6