1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 598087
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1sccc1C)NCc1ccccn1
• InChI: InChI=1S/C23H30N4O2S/c1-17-9-15-30-21(17)23(29)27-13-7-20(8-14-27)26-11-5-18(6-12-26)22(28)25-16-19-4-2-3-10-24-19/h2-4,9-10,15,18,20H,5-8,11-14,16H2,1H3,(H,25,28)
• InChIKey: YEIHZWYCCPCYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(3-methyl-2-thienyl)carbonyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5000411
• LogD (pH = 7.4): 0.0137864705
• Log P: 1.8024638
• 摩尔折射率: 119.3463 cm^3
• 极化性: 45.665413 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.17
• LOG S: -4.4
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5