(2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 454614
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H23N5O2/c18-16(8-14-10-20-12-21-14)17(23)22-6-3-15(4-7-22)24-11-13-2-1-5-19-9-13/h1-2,5,9-10,12,15-16H,3-4,6-8,11,18H2,(H,20,21)/t16-/m0/s1
• InChIKey: ZNGNBXBUWPEKPJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: (2S)-3-(1H-imidazol-4-yl)-1-oxo-1-[4-(3-pyridinylmethoxy)-1-piperidinyl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.648163
• LogD (pH = 7.4): -1.4812102
• Log P: -0.9026352
• 摩尔折射率: 90.0401 cm^3
• 极化性: 35.11468 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -1.25
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6