(2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 456474
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: CN1CCC(CC1)N(C(=O)[C@H](Cc1ccc(cc1)O)N)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-25-14-12-20(13-15-25)26(16-11-18-5-3-2-4-6-18)23(28)22(24)17-19-7-9-21(27)10-8-19/h2-10,20,22,27H,11-17,24H2,1H3/t22-/m0/s1
• InChIKey: PAZMARUGZWPMRG-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: (2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.554225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7998476
• LogD (pH = 7.4): 0.6477646
• Log P: 2.1872683
• 摩尔折射率: 113.5315 cm^3
• 极化性: 44.3321 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.79
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 7