(3-ethyl-1-{3-[(thiophen-2-ylmethyl)amino]benzoyl}piperidin-3-yl)methanol

• ChemBase编号: 758178
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)c2cc(NCc3sccc3)ccc2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1cccc(c1)NCc1cccs1
• InChI: InChI=1S/C20H26N2O2S/c1-2-20(15-23)9-5-10-22(14-20)19(24)16-6-3-7-17(12-16)21-13-18-8-4-11-25-18/h3-4,6-8,11-12,21,23H,2,5,9-10,13-15H2,1H3
• InChIKey: ANIVTOPWODXTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-1-{3-[(thiophen-2-ylmethyl)amino]benzoyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-ethyl-1-{3-[(thiophen-2-ylmethyl)amino]benzoyl}piperidin-3-yl)methanol
• 别名: (3-ethyl-1-{3-[(2-thienylmethyl)amino]benzoyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.070914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1376677
• LogD (pH = 7.4): 3.1384976
• Log P: 3.138508
• 摩尔折射率: 104.0135 cm^3
• 极化性: 39.008488 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.97
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6