1-(carbamoylmethyl)-N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 860929
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)CCO)C1CCN(CC(=O)N)CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)CC(=O)N)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H27N3O3S/c1-25-16-4-2-14(3-5-16)12-21(10-11-22)18(24)15-6-8-20(9-7-15)13-17(19)23/h2-5,15,22H,6-13H2,1H3,(H2,19,23)
• InChIKey: MNWHZYZJKPHYCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.435809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.493449
• LogD (pH = 7.4): 0.01309683
• Log P: 0.23731856
• 摩尔折射率: 101.5562 cm^3
• 极化性: 39.308212 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 8