1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 562399
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: N1(C(=O)CSc2ccccc2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C22H27NO3S/c24-18-22(13-16-26-19-7-3-1-4-8-19)11-14-23(15-12-22)21(25)17-27-20-9-5-2-6-10-20/h1-10,24H,11-18H2
• InChIKey: FGYBLMRMLRGDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: {4-(2-phenoxyethyl)-1-[(phenylthio)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.101656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9072247
• LogD (pH = 7.4): 2.9072247
• Log P: 2.9072247
• 摩尔折射率: 110.3947 cm^3
• 极化性: 43.16116 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8