N-benzyl-N-methyl-3-{1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}propanamide

• ChemBase编号: 624417
• 分子式: C21H28N2O3S2
• 平均质量: 420.58862
• 单一同位素质量: 420.15413477
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H28N2O3S2/c1-17-8-11-21(27-17)28(25,26)23-14-12-18(13-15-23)9-10-20(24)22(2)16-19-6-4-3-5-7-19/h3-8,11,18H,9-10,12-16H2,1-2H3
• InChIKey: FUNVPQZLTJKWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-{1-[(5-methylthiophen-2-yl)sulfonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-benzyl-N-methyl-3-[1-(5-methylthiophen-2-ylsulfonyl)piperidin-4-yl]propanamide
• 别名: N-benzyl-N-methyl-3-{1-[(5-methyl-2-thienyl)sulfonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6900907
• LogD (pH = 7.4): 3.690091
• Log P: 3.690091
• 摩尔折射率: 113.1175 cm^3
• 极化性: 44.54414 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 3.54
• LOG S: -4.52
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6