1-(carbamoylmethyl)-N-[(dimethyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 537285
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: n1c(c(sc1C)CNC(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1sc(nc1C)C
• InChI: InChI=1S/C14H22N4O2S/c1-9-12(21-10(2)17-9)6-16-14(20)11-4-3-5-18(7-11)8-13(15)19/h11H,3-8H2,1-2H3,(H2,15,19)(H,16,20)
• InChIKey: OKFIMNDXQIRFIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.153755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.763834
• LogD (pH = 7.4): -1.1056566
• Log P: -0.72289807
• 摩尔折射率: 81.479 cm^3
• 极化性: 31.466574 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.42
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5