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

• ChemBase编号: 605643
• 分子式: C20H26N2O4S2
• 平均质量: 422.56144
• 单一同位素质量: 422.13339932
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C20H26N2O4S2/c1-15-10-13-27-20(15)28(24,25)22-11-8-16(9-12-22)6-7-19(23)21-17-4-3-5-18(14-17)26-2/h3-5,10,13-14,16H,6-9,11-12H2,1-2H3,(H,21,23)
• InChIKey: RVVRULSKNVCLJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4693995
• LogD (pH = 7.4): 3.4693992
• Log P: 3.4693995
• 摩尔折射率: 111.6147 cm^3
• 极化性: 43.395554 Å^3
• 极化表面积: 75.71 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: -5.13
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5