(2S)-2-amino-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(1H-imidazol-4-yl)-N-methylpropanamide

• ChemBase编号: 361809
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)[C@H](Cc1c[nH]cn1)N)C
• InChI: InChI=1S/C21H30FN5O/c1-26(21(28)20(23)12-19-13-24-15-25-19)14-17-6-9-27(10-7-17)8-5-16-3-2-4-18(22)11-16/h2-4,11,13,15,17,20H,5-10,12,14,23H2,1H3,(H,24,25)/t20-/m0/s1
• InChIKey: MWEYEDJSAOMHFW-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(1H-imidazol-4-yl)-N-methylpropanamide
• IUPAC传统名: (2S)-2-amino-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-3-(1H-imidazol-4-yl)-N-methylpropanamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-L-histidinamide

理论计算性质

JChem

• Acid pKa: 13.092123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.342215
• LogD (pH = 7.4): -0.49618223
• Log P: 1.2726212
• 摩尔折射率: 108.962 cm^3
• 极化性: 41.945774 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.08
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 8