N-(1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 698756
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C17H27N3O3S/c1-16(2,18-14(21)13-7-5-10-24-13)15(22)20-9-6-8-17(23,12-20)11-19(3)4/h5,7,10,23H,6,8-9,11-12H2,1-4H3,(H,18,21)
• InChIKey: NHIQZKJXQWDQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-2-methyl-1-oxopropan-2-yl)thiophene-2-carboxamide
• 别名: N-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}-1,1-dimethyl-2-oxoethyl)-2-thiophenecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.847239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.398797
• LogD (pH = 7.4): -0.8018156
• Log P: 0.7982423
• 摩尔折射率: 95.2426 cm^3
• 极化性: 36.597893 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.26
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5