3-(1-methylpiperidin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide

• ChemBase编号: 502215
• 分子式: C15H25N3OS2
• 平均质量: 327.5085
• 单一同位素质量: 327.14390444
• SMILES: n1c(csc1CSC)CNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C15H25N3OS2/c1-18-8-4-3-5-13(18)6-7-14(19)16-9-12-10-21-15(17-12)11-20-2/h10,13H,3-9,11H2,1-2H3,(H,16,19)
• InChIKey: FYFSHXWUIQWKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.26365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6656814
• LogD (pH = 7.4): -0.38847086
• Log P: 1.7220706
• 摩尔折射率: 90.2779 cm^3
• 极化性: 35.273754 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.98
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7