1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 428186
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCC(C(=O)N)CC2)nc1)C1CNCCC1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H25N5O3S/c1-25(23,24)13-10-19-16(20-14(13)12-3-2-6-18-9-12)21-7-4-11(5-8-21)15(17)22/h10-12,18H,2-9H2,1H3,(H2,17,22)
• InChIKey: WAJXXPBVQPZGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperidine-4-carboxamide
• 别名: 1-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0397215
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.800432
• LogD (pH = 7.4): -2.544983
• Log P: -0.6661026
• 摩尔折射率: 96.1737 cm^3
• 极化性: 37.187828 Å^3
• 极化表面积: 118.28 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: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.52
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 4