1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-(piperidine-1-carbonyl)piperidine

• ChemBase编号: 739426
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCC(CC1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C18H26N2O3S/c1-13-12-15(23-2)16(24-13)18(22)20-10-6-14(7-11-20)17(21)19-8-4-3-5-9-19/h12,14H,3-11H2,1-2H3
• InChIKey: HCQMEGGZFFYRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-(piperidine-1-carbonyl)piperidine
• 别名: 1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-4-(1-piperidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2361946
• LogD (pH = 7.4): 2.2361953
• Log P: 2.2361956
• 摩尔折射率: 95.4787 cm^3
• 极化性: 36.15627 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3