N-{1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 662013
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: S(=O)(=O)(NC1CCN(c2nc(nc(c2)C2CNCCC2)C)CC1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H27N5O2S/c1-12-18-15(13-4-3-7-17-11-13)10-16(19-12)21-8-5-14(6-9-21)20-24(2,22)23/h10,13-14,17,20H,3-9,11H2,1-2H3
• InChIKey: MOXAZGGKEGHJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]piperidin-4-yl}methanesulfonamide
• 别名: N-[1-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531438
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9434779
• LogD (pH = 7.4): -1.780386
• Log P: 0.3634912
• 摩尔折射率: 95.3845 cm^3
• 极化性: 37.02643 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.04
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3