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

• ChemBase编号: 343049
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccc(cc1)O)C1(CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)(C)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H25N3O3/c1-17(7-9-20(2)10-8-17)16(23)19-14(15(18)22)11-12-3-5-13(21)6-4-12/h3-6,14,21H,7-11H2,1-2H3,(H2,18,22)(H,19,23)/t14-/m0/s1
• InChIKey: TVVKGGZIAUNTJU-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.636129
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3957846
• LogD (pH = 7.4): -0.828682
• Log P: 0.38666075
• 摩尔折射率: 88.5905 cm^3
• 极化性: 34.41086 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: 0.74
• LOG S: -1.58
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5