1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 659795
• 分子式: C19H29NO2S
• 平均质量: 335.50406
• 单一同位素质量: 335.19190017
• SMILES: N1(C(=O)CCSC)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C19H29NO2S/c1-23-14-10-18(22)20-13-6-12-19(15-20,16-21)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,21H,5-6,9-16H2,1H3
• InChIKey: MQFXQEVMEXNAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: [1-[3-(methylthio)propanoyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.07044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2552853
• LogD (pH = 7.4): 3.2552857
• Log P: 3.2552857
• 摩尔折射率: 98.0249 cm^3
• 极化性: 38.35395 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.32
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7