1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 500123
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C16H25N5O/c1-11-19-14(13-3-2-6-18-10-13)9-15(20-11)21-7-4-12(5-8-21)16(17)22/h9,12-13,18H,2-8,10H2,1H3,(H2,17,22)
• InChIKey: CRQCLEMWPBYZOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidine-4-carboxamide
• 别名: 1-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.689957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4176805
• LogD (pH = 7.4): -1.2549586
• Log P: 1.0124876
• 摩尔折射率: 87.162 cm^3
• 极化性: 32.90026 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.89
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3