(2R)-2-methoxy-2-phenyl-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 631952
• 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](c2ccccc2)OC)CC1)Cc1cnccc1
• Canonical SMILES: CO[C@@H](C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-29-21(19-7-3-2-4-8-19)23(28)26-13-9-20(10-14-26)22-25-12-15-27(22)17-18-6-5-11-24-16-18/h2-8,11-12,15-16,20-21H,9-10,13-14,17H2,1H3/t21-/m1/s1
• InChIKey: WLRRKZLFBLZGEU-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methoxy-2-phenyl-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: (2R)-2-methoxy-2-phenyl-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(2R)-2-methoxy-2-phenylacetyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3553815
• LogD (pH = 7.4): 2.1533122
• Log P: 2.1841452
• 摩尔折射率: 111.6147 cm^3
• 极化性: 43.089382 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.17
• LOG S: -2.6
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6