1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 331420
• 分子式: C18H25NO2S
• 平均质量: 319.4616
• 单一同位素质量: 319.16060005
• SMILES: N1(C(=O)CSc2ccccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CSc1ccccc1)CC1CC1
• InChI: InChI=1S/C18H25NO2S/c20-14-18(11-15-7-8-15)9-4-10-19(13-18)17(21)12-22-16-5-2-1-3-6-16/h1-3,5-6,15,20H,4,7-14H2
• InChIKey: VQVXOLPGPQGTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: {3-(cyclopropylmethyl)-1-[(phenylthio)acetyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.069904
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.433521
• LogD (pH = 7.4): 2.433521
• Log P: 2.433521
• 摩尔折射率: 91.3995 cm^3
• 极化性: 35.841717 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.21
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6