1-[1-(propan-2-yl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 708655
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(CC(C(=O)NCc2ncncc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1ccncn1
• InChI: InChI=1S/C19H31N5O/c1-15(2)23-10-6-18(7-11-23)24-9-3-4-16(13-24)19(25)21-12-17-5-8-20-14-22-17/h5,8,14-16,18H,3-4,6-7,9-13H2,1-2H3,(H,21,25)
• InChIKey: CIZOEAABRMTGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(propan-2-yl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-(pyrimidin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.019476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.028523
• LogD (pH = 7.4): -2.5567133
• Log P: 0.5185448
• 摩尔折射率: 100.3081 cm^3
• 极化性: 38.962997 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.29
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5