5-(oxolan-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide

• ChemBase编号: 355025
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: s1c(C(=O)NC2CCN(Cc3ncccc3)CC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2S/c24-20(19-7-6-18(26-19)17-5-3-13-25-17)22-15-8-11-23(12-9-15)14-16-4-1-2-10-21-16/h1-2,4,6-7,10,15,17H,3,5,8-9,11-14H2,(H,22,24)
• InChIKey: LTXVQYOFMOFNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
• 别名: N-[1-(2-pyridinylmethyl)-4-piperidinyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44012377
• LogD (pH = 7.4): 1.8714206
• Log P: 2.049303
• 摩尔折射率: 102.87 cm^3
• 极化性: 39.704453 Å^3
• 极化表面积: 54.46 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: 0.72
• LOG S: -1.22
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5