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

• ChemBase编号: 710768
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: C(=O)(N(C(c1nccs1)C)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C14H22N4O2S/c1-10(13-16-5-8-21-13)17(2)14(20)11-3-6-18(7-4-11)9-12(15)19/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H2,15,19)
• InChIKey: RRZFZILFMNSHRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.815318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.131008
• LogD (pH = 7.4): -0.6242969
• Log P: -0.40007308
• 摩尔折射率: 81.5343 cm^3
• 极化性: 31.626675 Å^3
• 极化表面积: 79.53 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: 1
• Log P: -0.09
• LOG S: -2.7
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5