1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 853965
• 分子式: C16H31N3O2S
• 平均质量: 329.50124
• 单一同位素质量: 329.21369825
• SMILES: N1(C(=O)CSC)C[C@@H](CN2CCN(CCC2)C)C[C@H](C1)CO
• Canonical SMILES: CSCC(=O)N1C[C@@H](CN2CCCN(CC2)C)C[C@H](C1)CO
• InChI: InChI=1S/C16H31N3O2S/c1-17-4-3-5-18(7-6-17)9-14-8-15(12-20)11-19(10-14)16(21)13-22-2/h14-15,20H,3-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: HJQKZEVKNZAWQJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: {(3R*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(methylthio)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.250831
• LogD (pH = 7.4): -2.745667
• Log P: -0.5634677
• 摩尔折射率: 94.1268 cm^3
• 极化性: 36.68645 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.79
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5