(2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 525312
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccc(cc1)O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H31N3O3/c22-20(26)19(14-15-6-8-18(25)9-7-15)23-21(27)16-10-12-24(13-11-16)17-4-2-1-3-5-17/h6-9,16-17,19,25H,1-5,10-14H2,(H2,22,26)(H,23,27)/t19-/m0/s1
• InChIKey: ASEIBDRJSPYAQR-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-[(1-cyclohexylpiperidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• 别名: N-[(1-cyclohexylpiperidin-4-yl)carbonyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.406687
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3921313
• LogD (pH = 7.4): -0.5222705
• Log P: 1.163894
• 摩尔折射率: 105.1037 cm^3
• 极化性: 41.042706 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.27
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6