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

• ChemBase编号: 678315
• 分子式: C22H27N7O
• 平均质量: 405.49608
• 单一同位素质量: 405.22770852
• SMILES: c1(N2CCC(C(=O)N(Cc3cnccc3)CCCn3cncc3)CC2)ncccn1
• Canonical SMILES: O=C(N(Cc1cccnc1)CCCn1cncc1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H27N7O/c30-21(20-5-13-28(14-6-20)22-25-8-2-9-26-22)29(17-19-4-1-7-23-16-19)12-3-11-27-15-10-24-18-27/h1-2,4,7-10,15-16,18,20H,3,5-6,11-14,17H2
• InChIKey: LOZKGRSUWNBRHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.41641113
• LogD (pH = 7.4): 0.95406955
• Log P: 1.0237728
• 摩尔折射率: 116.356 cm^3
• 极化性: 43.67922 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.17
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8