N-(2-{1-[2-(ethylsulfanyl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)piperidine-1-carboxamide

• ChemBase编号: 771224
• 分子式: C17H31N3OS
• 平均质量: 325.51254
• 单一同位素质量: 325.21878363
• SMILES: C(=O)(N1CCCCC1)NCCC1=CCCN(C1)CCSCC
• Canonical SMILES: CCSCCN1CCC=C(C1)CCNC(=O)N1CCCCC1
• InChI: InChI=1S/C17H31N3OS/c1-2-22-14-13-19-10-6-7-16(15-19)8-9-18-17(21)20-11-4-3-5-12-20/h7H,2-6,8-15H2,1H3,(H,18,21)
• InChIKey: KWILIVOVCNDQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[2-(ethylsulfanyl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-{1-[2-(ethylsulfanyl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)piperidine-1-carboxamide
• 别名: N-(2-{1-[2-(ethylthio)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.613952
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3543845
• LogD (pH = 7.4): 0.27225295
• Log P: 1.8073094
• 摩尔折射率: 97.5415 cm^3
• 极化性: 37.274426 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.06
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7