1-(1-methylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 775167
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1(CC(C(=O)NCc2ncncc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H27N5O/c1-21-9-5-16(6-10-21)22-8-2-3-14(12-22)17(23)19-11-15-4-7-18-13-20-15/h4,7,13-14,16H,2-3,5-6,8-12H2,1H3,(H,19,23)
• InChIKey: OELBOLTZLXGFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-(pyrimidin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.193309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.3759027
• LogD (pH = 7.4): -3.1648934
• Log P: -0.2548382
• 摩尔折射率: 91.1407 cm^3
• 极化性: 35.280064 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.34
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4