1-(carbamoylmethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 841391
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C(=O)(NCc1cc(SC)ccc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H23N3O2S/c1-22-14-4-2-3-12(9-14)10-18-16(21)13-5-7-19(8-6-13)11-15(17)20/h2-4,9,13H,5-8,10-11H2,1H3,(H2,17,20)(H,18,21)
• InChIKey: NYSTUXLJMSVWEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[3-(methylthio)benzyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.422514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1321614
• LogD (pH = 7.4): 0.43226007
• Log P: 0.70374453
• 摩尔折射率: 90.3672 cm^3
• 极化性: 34.998493 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: 0.51
• LOG S: -1.98
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6