N-phenyl-4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 788135
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2ccccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)Nc1ccccc1
• InChI: InChI=1S/C21H23N5O/c27-21(24-19-6-2-1-3-7-19)25-12-8-18(9-13-25)20-23-11-14-26(20)16-17-5-4-10-22-15-17/h1-7,10-11,14-15,18H,8-9,12-13,16H2,(H,24,27)
• InChIKey: KGZKCPXJRNGNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-phenyl-4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-phenyl-4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.424592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5007727
• LogD (pH = 7.4): 2.298703
• Log P: 2.3295364
• 摩尔折射率: 105.9352 cm^3
• 极化性: 39.84366 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4