N-ethyl-4-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}piperidine-1-carboxamide

• ChemBase编号: 586809
• 分子式: C15H31N3OS
• 平均质量: 301.49114
• 单一同位素质量: 301.21878363
• SMILES: C(=O)(N1CCC(NC(CC(SC)(C)C)C)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(CC(SC)(C)C)C
• InChI: InChI=1S/C15H31N3OS/c1-6-16-14(19)18-9-7-13(8-10-18)17-12(2)11-15(3,4)20-5/h12-13,17H,6-11H2,1-5H3,(H,16,19)
• InChIKey: PBWLSMJZACEEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-{[4-methyl-4-(methylsulfanyl)pentan-2-yl]amino}piperidine-1-carboxamide
• 别名: 4-{[1,3-dimethyl-3-(methylthio)butyl]amino}-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4384575
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.012993
• LogD (pH = 7.4): -1.6649946
• Log P: 1.2221676
• 摩尔折射率: 88.1492 cm^3
• 极化性: 34.560455 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.83
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6