4-methoxy-N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 847451
• 分子式: C19H26N2O3S2
• 平均质量: 394.55134
• 单一同位素质量: 394.1384847
• SMILES: S(=O)(=O)(NCC1CN(Cc2sc(cc2)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H26N2O3S2/c1-15-5-8-18(25-15)14-21-11-3-4-16(13-21)12-20-26(22,23)19-9-6-17(24-2)7-10-19/h5-10,16,20H,3-4,11-14H2,1-2H3
• InChIKey: XTTFKHVUAHSCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-({1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl}methyl)benzenesulfonamide
• 别名: 4-methoxy-N-({1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.456186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6786744
• LogD (pH = 7.4): 2.444875
• Log P: 3.4574604
• 摩尔折射率: 106.3049 cm^3
• 极化性: 41.822174 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -3.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5