1-(carbamoylmethyl)-N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 603270
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: n1c(sc(c1C)C)C(NC(=O)C1CCN(CC(=O)N)CC1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H26N4O2S/c1-4-13(16-18-10(2)11(3)23-16)19-15(22)12-5-7-20(8-6-12)9-14(17)21/h12-13H,4-9H2,1-3H3,(H2,17,21)(H,19,22)
• InChIKey: UCPSIOWKHPLOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.201866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1604139
• LogD (pH = 7.4): 0.40451255
• Log P: 0.67600423
• 摩尔折射率: 90.8094 cm^3
• 极化性: 35.133106 Å^3
• 极化表面积: 88.32 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.57
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6