N-(1-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 533159
• 分子式: C17H27ClN2O3S
• 平均质量: 374.92588
• 单一同位素质量: 374.14309141
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc(c(OC(CC)C)cc2)Cl)CC1)C
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CN1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C17H27ClN2O3S/c1-4-13(2)23-17-6-5-14(11-16(17)18)12-20-9-7-15(8-10-20)19-24(3,21)22/h5-6,11,13,15,19H,4,7-10,12H2,1-3H3
• InChIKey: CQZXECZWWWJMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[3-chloro-4-(sec-butoxy)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(4-sec-butoxy-3-chlorobenzyl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79377395
• LogD (pH = 7.4): 2.068866
• Log P: 2.1819847
• 摩尔折射率: 97.9867 cm^3
• 极化性: 39.272392 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.39
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6