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

• ChemBase编号: 580217
• 分子式: C21H27NO3S
• 平均质量: 373.50898
• 单一同位素质量: 373.17116473
• SMILES: c1(scc(c1)CN1CCC(Cc2cc(OC)ccc2)(CC1)CO)C(=O)C
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H27NO3S/c1-16(24)20-11-18(14-26-20)13-22-8-6-21(15-23,7-9-22)12-17-4-3-5-19(10-17)25-2/h3-5,10-11,14,23H,6-9,12-13,15H2,1-2H3
• InChIKey: UFAOQHLMMBMAOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.693946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0234219
• LogD (pH = 7.4): 2.6379678
• Log P: 2.962534
• 摩尔折射率: 105.993 cm^3
• 极化性: 40.911217 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: -3.17
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6