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

• ChemBase编号: 399340
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: N1(C(=O)CSc2ccncc2)CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CSc1ccncc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O3S/c1-26-18-4-2-3-17(13-18)14-21(16-24)7-11-23(12-8-21)20(25)15-27-19-5-9-22-10-6-19/h2-6,9-10,13,24H,7-8,11-12,14-16H2,1H3
• InChIKey: LNIPVYPUKMZZKV-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-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: {4-(3-methoxybenzyl)-1-[(4-pyridinylthio)acetyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6662737
• LogD (pH = 7.4): 1.7667232
• Log P: 1.7682121
• 摩尔折射率: 108.6074 cm^3
• 极化性: 42.1835 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.95
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6