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

• ChemBase编号: 770999
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H](Cc2ccccc2)O)CC1)Cc1ncccc1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C23H26N4O2/c28-21(16-18-6-2-1-3-7-18)23(29)26-13-9-19(10-14-26)22-25-12-15-27(22)17-20-8-4-5-11-24-20/h1-8,11-12,15,19,21,28H,9-10,13-14,16-17H2/t21-/m0/s1
• InChIKey: CTIVDIQQRQJTQC-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.080726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1569984
• LogD (pH = 7.4): 1.8822497
• Log P: 1.9111519
• 摩尔折射率: 111.0963 cm^3
• 极化性: 43.022755 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.07
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6