1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 650328
• 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(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CSc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H27NO3S/c1-26-19-7-5-6-18(14-19)15-22(17-24)10-12-23(13-11-22)21(25)16-27-20-8-3-2-4-9-20/h2-9,14,24H,10-13,15-17H2,1H3
• InChIKey: SUQZQAMYETVXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-(phenylsulfanyl)ethanone
• 别名: {4-(3-methoxybenzyl)-1-[(phenylthio)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9858844
• LogD (pH = 7.4): 2.9858844
• Log P: 2.9858844
• 摩尔折射率: 110.7643 cm^3
• 极化性: 43.08212 Å^3
• 极化表面积: 49.77 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: 2.99
• LOG S: -3.62
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6