2-phenoxy-N-(4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 467462
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NCc2cscc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1cscc1)COc1ccccc1
• InChI: InChI=1S/C24H27N3O2S/c28-24(17-29-23-4-2-1-3-5-23)26-21-6-8-22(9-7-21)27-13-10-20(11-14-27)25-16-19-12-15-30-18-19/h1-9,12,15,18,20,25H,10-11,13-14,16-17H2,(H,26,28)
• InChIKey: AQYGUFOPIWFLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-(4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-phenoxy-N-(4-{4-[(thiophen-3-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: 2-phenoxy-N-(4-{4-[(3-thienylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.789334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8190764
• LogD (pH = 7.4): 1.9838513
• Log P: 3.984577
• 摩尔折射率: 123.1865 cm^3
• 极化性: 46.7053 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.87
• LOG S: -5.72
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8