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

• ChemBase编号: 789833
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: n1c(scc1C)CCNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCCc1scc(n1)C
• InChI: InChI=1S/C14H22N4O2S/c1-10-9-21-13(17-10)2-5-16-14(20)11-3-6-18(7-4-11)8-12(15)19/h9,11H,2-8H2,1H3,(H2,15,19)(H,16,20)
• InChIKey: FMEDEVVLHCFCNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.308166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6603267
• LogD (pH = 7.4): -1.0956186
• Log P: -0.8241305
• 摩尔折射率: 81.4346 cm^3
• 极化性: 31.545631 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: -0.11
• LOG S: -2.68
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6