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

• ChemBase编号: 760239
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C21H25N3O3S/c1-15(25)19-11-18(14-28-19)21(27)24-9-6-16(7-10-24)4-5-20(26)23-13-17-3-2-8-22-12-17/h2-3,8,11-12,14,16H,4-7,9-10,13H2,1H3,(H,23,26)
• InChIKey: QZZHCASIGSBVIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.549533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2990427
• LogD (pH = 7.4): 1.3705683
• Log P: 1.371582
• 摩尔折射率: 108.9551 cm^3
• 极化性: 41.354954 Å^3
• 极化表面积: 79.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -4.47
• 极化表面积: 79.37 Å^2