3-[(4-methanesulfonamidopiperidin-1-yl)methyl]-N-(pyridin-4-yl)benzamide

• ChemBase编号: 320579
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc(C(=O)Nc3ccncc3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC(CC1)NS(=O)(=O)C)Nc1ccncc1
• InChI: InChI=1S/C19H24N4O3S/c1-27(25,26)22-18-7-11-23(12-8-18)14-15-3-2-4-16(13-15)19(24)21-17-5-9-20-10-6-17/h2-6,9-10,13,18,22H,7-8,11-12,14H2,1H3,(H,20,21,24)
• InChIKey: HOYMJIKJUQUMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methanesulfonamidopiperidin-1-yl)methyl]-N-(pyridin-4-yl)benzamide
• IUPAC传统名: 3-[(4-methanesulfonamidopiperidin-1-yl)methyl]-N-(pyridin-4-yl)benzamide
• 别名: 3-({4-[(methylsulfonyl)amino]piperidin-1-yl}methyl)-N-pyridin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.52028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6051626
• LogD (pH = 7.4): 0.12938532
• Log P: 0.31391817
• 摩尔折射率: 106.4039 cm^3
• 极化性: 41.04296 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.73
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5