N-[(1-methylpiperidin-4-yl)methyl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 549875
• 分子式: C11H22N2OS
• 平均质量: 230.37018
• 单一同位素质量: 230.14528433
• SMILES: N1(CCC(CNC(=O)CCSC)CC1)C
• Canonical SMILES: CSCCC(=O)NCC1CCN(CC1)C
• InChI: InChI=1S/C11H22N2OS/c1-13-6-3-10(4-7-13)9-12-11(14)5-8-15-2/h10H,3-9H2,1-2H3,(H,12,14)
• InChIKey: SHKJKNVLNACYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-3-(methylsulfanyl)propanamide
• 别名: N-[(1-methylpiperidin-4-yl)methyl]-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 16.244602
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.5140579
• LogD (pH = 7.4): -0.9760401
• Log P: 0.7389379
• 摩尔折射率: 66.7129 cm^3
• 极化性: 26.055304 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.46
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5