1-(1-methylpiperidin-4-yl)-N-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide

• ChemBase编号: 659434
• 分子式: C16H31N3OS
• 平均质量: 313.50184
• 单一同位素质量: 313.21878363
• SMILES: N1(CC(C(=O)NCCCSC)CCC1)C1CCN(CC1)C
• Canonical SMILES: CSCCCNC(=O)C1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C16H31N3OS/c1-18-10-6-15(7-11-18)19-9-3-5-14(13-19)16(20)17-8-4-12-21-2/h14-15H,3-13H2,1-2H3,(H,17,20)
• InChIKey: SRSOTJBSMRICPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-[3-(methylsulfanyl)propyl]piperidine-3-carboxamide
• 别名: 1'-methyl-N-[3-(methylthio)propyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.191374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.255712
• LogD (pH = 7.4): -2.0881789
• Log P: 0.87096345
• 摩尔折射率: 92.2233 cm^3
• 极化性: 36.06387 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 1.15
• LOG S: -1.83
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5