1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 383885
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NCC4OCCC4)CC3)CC2)sc(cc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(s1)C)NCC1CCCO1
• InChI: InChI=1S/C22H33N3O3S/c1-16-4-5-20(29-16)22(27)25-12-8-18(9-13-25)24-10-6-17(7-11-24)21(26)23-15-19-3-2-14-28-19/h4-5,17-19H,2-3,6-15H2,1H3,(H,23,26)
• InChIKey: HPLRPHLWSUYHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(5-methyl-2-thienyl)carbonyl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.51833
• LogD (pH = 7.4): -0.020841345
• Log P: 1.7652197
• 摩尔折射率: 115.6826 cm^3
• 极化性: 44.325474 Å^3
• 极化表面积: 61.88 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: 0.49
• LOG S: -4.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5