N-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 775964
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc(CN3CCOCC3)ccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H29N3O3S/c1-25(22,23)19-18-5-7-20(8-6-18)14-16-3-2-4-17(13-16)15-21-9-11-24-12-10-21/h2-4,13,18-19H,5-12,14-15H2,1H3
• InChIKey: GWQOTXASEVALCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-{1-[3-(4-morpholinylmethyl)benzyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2644532
• LogD (pH = 7.4): -0.47340494
• Log P: 0.16260211
• 摩尔折射率: 100.6445 cm^3
• 极化性: 40.020466 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.03
• LOG S: -2.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5