3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 636960
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)NCc2cnccc2)CC1)C(=O)C
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H27N3O2S/c1-16(25)20-11-19(15-27-20)14-24-9-6-17(7-10-24)4-5-21(26)23-13-18-3-2-8-22-12-18/h2-3,8,11-12,15,17H,4-7,9-10,13-14H2,1H3,(H,23,26)
• InChIKey: TUNCZNBEYIAXGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.74434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17366937
• LogD (pH = 7.4): 1.582467
• Log P: 2.0149865
• 摩尔折射率: 108.626 cm^3
• 极化性: 41.84318 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.47
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8