1-({[2-(5-methylthiophen-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 826274
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: s1c(ccc1C)CCNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCc1ccc(s1)C
• InChI: InChI=1S/C15H23N3O2S/c1-11-2-3-13(21-11)4-7-17-14(19)10-18-8-5-12(6-9-18)15(16)20/h2-3,12H,4-10H2,1H3,(H2,16,20)(H,17,19)
• InChIKey: STYJVQHGILGKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(5-methylthiophen-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[2-(5-methylthiophen-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[2-(5-methyl-2-thienyl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.519398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0501693
• LogD (pH = 7.4): 0.57939774
• Log P: 0.9229308
• 摩尔折射率: 84.4199 cm^3
• 极化性: 32.39463 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.35
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6