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

• ChemBase编号: 718349
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(c(ncc1)C1CCN(C(=O)N(C)C)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)N(C)C
• InChI: InChI=1S/C17H23N5O/c1-20(2)17(23)21-10-5-15(6-11-21)16-19-9-12-22(16)13-14-3-7-18-8-4-14/h3-4,7-9,12,15H,5-6,10-11,13H2,1-2H3
• InChIKey: JLXPQUFJRAFSTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39403453
• LogD (pH = 7.4): 0.5023568
• Log P: 0.53564405
• 摩尔折射率: 89.2735 cm^3
• 极化性: 33.94667 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -0.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3