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

• ChemBase编号: 818253
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@@H](Cc2ccccc2)N)CC1)Cc1cnccc1
• Canonical SMILES: O=C([C@@H](Cc1ccccc1)N)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C23H27N5O/c24-21(15-18-5-2-1-3-6-18)23(29)27-12-8-20(9-13-27)22-26-11-14-28(22)17-19-7-4-10-25-16-19/h1-7,10-11,14,16,20-21H,8-9,12-13,15,17,24H2/t21-/m1/s1
• InChIKey: QRQNFHQCZVFBAF-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-phenyl-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: (2R)-2-amino-3-phenyl-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: ((1R)-1-benzyl-2-oxo-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.497509
• LogD (pH = 7.4): 0.9944069
• Log P: 1.7227982
• 摩尔折射率: 113.276 cm^3
• 极化性: 43.93457 Å^3
• 极化表面积: 77.04 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: 1.65
• LOG S: -2.15
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6