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

• ChemBase编号: 483566
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(scc(c1)CNC1CN(Cc2cc(OC)ccc2)CCC1)C(=O)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H26N2O2S/c1-15(23)20-10-17(14-25-20)11-21-18-6-4-8-22(13-18)12-16-5-3-7-19(9-16)24-2/h3,5,7,9-10,14,18,21H,4,6,8,11-13H2,1-2H3
• InChIKey: GPVVFRWZQSOUCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08915473
• LogD (pH = 7.4): 1.6305186
• Log P: 3.0531344
• 摩尔折射率: 102.9048 cm^3
• 极化性: 40.05055 Å^3
• 极化表面积: 41.57 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: 3.33
• LOG S: -2.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6