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

• ChemBase编号: 458852
• 分子式: C20H26N2O3S2
• 平均质量: 406.56204
• 单一同位素质量: 406.1384847
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(sc2)C(=O)C)CCC1)Cc1ccccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O3S2/c1-16(23)20-10-19(14-26-20)13-22-9-5-8-18(12-22)11-21-27(24,25)15-17-6-3-2-4-7-17/h2-4,6-7,10,14,18,21H,5,8-9,11-13,15H2,1H3
• InChIKey: WDJNXYOGHWZYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.613794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98766875
• LogD (pH = 7.4): 2.1950274
• Log P: 2.2890544
• 摩尔折射率: 109.7756 cm^3
• 极化性: 43.168533 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.77
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7