N-({1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 533665
• 分子式: C18H23ClN2O3S
• 平均质量: 382.90482
• 单一同位素质量: 382.11179129
• SMILES: S(=O)(=O)(NCC1CN(Cc2oc(cc2)Cl)CCC1)Cc1ccccc1
• Canonical SMILES: Clc1ccc(o1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H23ClN2O3S/c19-18-9-8-17(24-18)13-21-10-4-7-16(12-21)11-20-25(22,23)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,16,20H,4,7,10-14H2
• InChIKey: NMQIPBICAKEPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(5-chloro-2-furyl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.54
• 极化表面积: 62.55 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.613951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64442444
• LogD (pH = 7.4): 2.0383809
• Log P: 2.1978276
• 摩尔折射率: 99.6797 cm^3
• 极化性: 39.596 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6