3-{1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 565808
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)[C@H](Cc1nc[nH]c1)N
• InChI: InChI=1S/C21H29N5O2/c1-15-3-2-4-17(11-15)25-20(27)6-5-16-7-9-26(10-8-16)21(28)19(22)12-18-13-23-14-24-18/h2-4,11,13-14,16,19H,5-10,12,22H2,1H3,(H,23,24)(H,25,27)/t19-/m0/s1
• InChIKey: RWWYFXVAZJGHMT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: 3-(1-L-histidylpiperidin-4-yl)-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.06082
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4019971
• LogD (pH = 7.4): 0.705632
• Log P: 1.283382
• 摩尔折射率: 109.9854 cm^3
• 极化性: 41.962517 Å^3
• 极化表面积: 104.11 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: 3
• Log P: 1.13
• LOG S: -2.96
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 7