(2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-N-[(4-methylphenyl)methyl]propanamide hydrochloride

• ChemBase编号: 206070
• 分子式: C26H35ClN4O3
• 平均质量: 487.0341
• 单一同位素质量: 486.23976868
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C)CC1)[C@H](Cc1ccccc1)N.Cl
• Canonical SMILES: O=C([C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)N)C)NCc1ccc(cc1)C.Cl
• InChI: InChI=1S/C26H34N4O3.ClH/c1-18-8-10-21(11-9-18)17-28-24(31)19(2)29-25(32)22-12-14-30(15-13-22)26(33)23(27)16-20-6-4-3-5-7-20;/h3-11,19,22-23H,12-17,27H2,1-2H3,(H,28,31)(H,29,32);1H/t19-,23-;/m0./s1
• InChIKey: XJCJDLTYLLGSLH-ZWHLOQRUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-N-[(4-methylphenyl)methyl]propanamide hydrochloride
• IUPAC传统名: (2S)-2-({1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl}formamido)-N-[(4-methylphenyl)methyl]propanamide hydrochloride

登记号

• PubChem SID: 164261980
• PubChem CID: 52993995

理论计算性质

• Acid pKa: 12.863158
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.48229858
• LogD (pH = 7.4): 1.2116851
• Log P: 1.9092442
• 摩尔折射率: 128.7839 cm^3
• 极化性: 50.04732 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds