1-(carbamoylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 528929
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: C(=O)(NC(Cc1cscc1)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CC(Cc1cscc1)NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C15H23N3O2S/c1-11(8-12-4-7-21-10-12)17-15(20)13-2-5-18(6-3-13)9-14(16)19/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: SMIYNHKLBVVTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-methyl-2-(3-thienyl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.443274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2747004
• LogD (pH = 7.4): 0.2897211
• Log P: 0.56120557
• 摩尔折射率: 83.8879 cm^3
• 极化性: 32.471375 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: 0.43
• LOG S: -1.82
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6