4-[(methylsulfanyl)methyl]-N-[4-(oxolan-2-ylmethoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 408279
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C19H28N2O3S/c1-25-14-15-8-10-21(11-9-15)19(22)20-16-4-6-17(7-5-16)24-13-18-3-2-12-23-18/h4-7,15,18H,2-3,8-14H2,1H3,(H,20,22)
• InChIKey: XXDATJKJOTVOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(methylsulfanyl)methyl]-N-[4-(oxolan-2-ylmethoxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[(methylsulfanyl)methyl]-N-[4-(oxolan-2-ylmethoxy)phenyl]piperidine-1-carboxamide
• 别名: 4-[(methylthio)methyl]-N-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.027781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0027194
• LogD (pH = 7.4): 3.0027194
• Log P: 3.0027194
• 摩尔折射率: 103.3309 cm^3
• 极化性: 39.57441 Å^3
• 极化表面积: 50.8 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: 1.97
• LOG S: -3.54
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6