N-benzyl-2-(4-{4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 605801
• 分子式: C29H36N4OS
• 平均质量: 488.68734
• 单一同位素质量: 488.26098279
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(N2CCN(Cc3sccc3)CC2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)Cc1cccs1)NCc1ccccc1
• InChI: InChI=1S/C29H36N4OS/c34-29(30-22-25-5-2-1-3-6-25)21-24-8-10-26(11-9-24)32-14-12-27(13-15-32)33-18-16-31(17-19-33)23-28-7-4-20-35-28/h1-11,20,27H,12-19,21-23H2,(H,30,34)
• InChIKey: FXFDTRHDRUZADV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.764981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4700571
• LogD (pH = 7.4): 3.2454116
• Log P: 4.371525
• 摩尔折射率: 146.1294 cm^3
• 极化性: 56.061554 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 4.76
• LOG S: -5.34
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8