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

• ChemBase编号: 338174
• 分子式: C21H27NO3S
• 平均质量: 373.50898
• 单一同位素质量: 373.17116473
• SMILES: c1(scc(c1)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO)C(=O)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1csc(c1)C(=O)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H27NO3S/c1-16(24)20-11-18(14-26-20)13-22-9-7-21(15-23,8-10-22)12-17-3-5-19(25-2)6-4-17/h3-6,11,14,23H,7-10,12-13,15H2,1-2H3
• InChIKey: YULIAGCZMFFPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.693947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0033845
• LogD (pH = 7.4): 2.6268756
• Log P: 2.962534
• 摩尔折射率: 105.993 cm^3
• 极化性: 40.910576 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: -3.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6