N-(1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 356470
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(NC1CCN(Cc2ccc(OCc3ncccc3)cc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C19H25N3O3S/c1-26(23,24)21-17-9-12-22(13-10-17)14-16-5-7-19(8-6-16)25-15-18-4-2-3-11-20-18/h2-8,11,17,21H,9-10,12-15H2,1H3
• InChIKey: NBWRZJNZJINVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-{1-[4-(2-pyridinylmethoxy)benzyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.53209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1645069
• LogD (pH = 7.4): 0.49495664
• Log P: 0.8703071
• 摩尔折射率: 101.424 cm^3
• 极化性: 40.53414 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -0.61
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6