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

• ChemBase编号: 852417
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1sccc1C)NCC1CCCO1
• InChI: InChI=1S/C22H33N3O3S/c1-16-8-14-29-20(16)22(27)25-11-6-18(7-12-25)24-9-4-17(5-10-24)21(26)23-15-19-3-2-13-28-19/h8,14,17-19H,2-7,9-13,15H2,1H3,(H,23,26)
• InChIKey: FLEUMRKSQWTZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(3-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): -1.6517425
• LogD (pH = 7.4): -0.1556659
• Log P: 1.6327803
• 摩尔折射率: 115.6675 cm^3
• 极化性: 44.321823 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: -3.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5