(2S)-2-amino-3-hydroxy-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 498290
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H](N)CO)CC1)Cc1ccncc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)N
• InChI: InChI=1S/C17H23N5O2/c18-15(12-23)17(24)21-8-3-14(4-9-21)16-20-7-10-22(16)11-13-1-5-19-6-2-13/h1-2,5-7,10,14-15,23H,3-4,8-9,11-12,18H2/t15-/m0/s1
• InChIKey: SVNKAFWAMCLPQS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-hydroxy-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-3-hydroxy-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: (2S)-2-amino-3-oxo-3-{4-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1-propanol

理论计算性质

JChem

• Acid pKa: 14.917704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.17358
• LogD (pH = 7.4): -1.5885955
• Log P: -0.9804381
• 摩尔折射率: 90.2007 cm^3
• 极化性: 34.96684 Å^3
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -1.12
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5