N-(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 497114
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: S(=O)(=O)(NC1CCN(CC2(c3ncc(cc3)C)CCNCC2)CC1)C
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C18H30N4O2S/c1-15-3-4-17(20-13-15)18(7-9-19-10-8-18)14-22-11-5-16(6-12-22)21-25(2,23)24/h3-4,13,16,19,21H,5-12,14H2,1-2H3
• InChIKey: WUOBETCYSIMRDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.5451565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.942747
• LogD (pH = 7.4): -3.4331512
• Log P: -0.123366475
• 摩尔折射率: 100.3945 cm^3
• 极化性: 40.121956 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -0.02
• LOG S: -2.16
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4