3-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 514026
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H25N3O3S/c1-15(25)18-5-6-19(28-18)21(27)24-11-8-16(9-12-24)4-7-20(26)23-14-17-3-2-10-22-13-17/h2-3,5-6,10,13,16H,4,7-9,11-12,14H2,1H3,(H,23,26)
• InChIKey: VZDNKWCFHSHSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(5-acetyl-2-thienyl)carbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.483636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4314822
• LogD (pH = 7.4): 1.5030077
• Log P: 1.5040215
• 摩尔折射率: 108.7392 cm^3
• 极化性: 41.36048 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -4.46
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7