1-(2-{[5-(methoxymethyl)thiophen-2-yl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase编号: 496446
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: c1(sc(cc1)COC)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C15H23N3O3S/c1-21-10-12-4-5-13(22-12)15(20)17-6-8-18-7-2-3-11(9-18)14(16)19/h4-5,11H,2-3,6-10H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: SGUNBNCNDSUNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[5-(methoxymethyl)thiophen-2-yl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[5-(methoxymethyl)thiophen-2-yl]formamido}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.884103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8173649
• LogD (pH = 7.4): -0.09921833
• Log P: 0.40937972
• 摩尔折射率: 86.3434 cm^3
• 极化性: 33.002525 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.37
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7