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

• ChemBase编号: 390864
• 分子式: C21H27NO3S
• 平均质量: 373.50898
• 单一同位素质量: 373.17116473
• SMILES: c1(scc(c1)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1)C(=O)C
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H27NO3S/c1-16(24)20-10-18(13-26-20)12-22-8-4-7-21(14-22,15-23)11-17-5-3-6-19(9-17)25-2/h3,5-6,9-10,13,23H,4,7-8,11-12,14-15H2,1-2H3
• InChIKey: JVEIATRPHUXCOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.679905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1619003
• LogD (pH = 7.4): 2.7842417
• Log P: 3.1184416
• 摩尔折射率: 105.839 cm^3
• 极化性: 40.91115 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.14
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6