1-(carbamoylmethyl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 482320
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)(C1CC1)Cc1nccs1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C15H22N4O2S/c16-13(20)9-18-6-3-11(4-7-18)15(21)19(12-1-2-12)10-14-17-5-8-22-14/h5,8,11-12H,1-4,6-7,9-10H2,(H2,16,20)
• InChIKey: LIKMYMVGYUBAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.698765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2342339
• LogD (pH = 7.4): -0.7274969
• Log P: -0.5032728
• 摩尔折射率: 84.2516 cm^3
• 极化性: 32.742775 Å^3
• 极化表面积: 79.53 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: 1
• Log P: -0.07
• LOG S: -2.8
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 6