1-(1-methanesulfonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 427509
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)S(=O)(=O)C)NCc1cccnc1
• InChI: InChI=1S/C18H28N4O3S/c1-26(24,25)22-10-6-17(7-11-22)21-9-3-5-16(14-21)18(23)20-13-15-4-2-8-19-12-15/h2,4,8,12,16-17H,3,5-7,9-11,13-14H2,1H3,(H,20,23)
• InChIKey: DBXCZNVIBMQGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methanesulfonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methanesulfonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(methylsulfonyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0049515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.080473
• LogD (pH = 7.4): -2.351511
• Log P: -0.908539
• 摩尔折射率: 100.7139 cm^3
• 极化性: 39.98099 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.01
• LOG S: -1.98
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4