1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 371824
• 分子式: C25H36N4OS
• 平均质量: 440.64454
• 单一同位素质量: 440.26098279
• SMILES: C(=O)(N1CCN(CC1)CC)c1ccc(N2CCC(NC(Cc3cscc3)C)CC2)cc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC(Cc1cscc1)C
• InChI: InChI=1S/C25H36N4OS/c1-3-27-13-15-29(16-14-27)25(30)22-4-6-24(7-5-22)28-11-8-23(9-12-28)26-20(2)18-21-10-17-31-19-21/h4-7,10,17,19-20,23,26H,3,8-9,11-16,18H2,1-2H3
• InChIKey: GRXMQQKEXLPUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-N-[1-(thiophen-3-yl)propan-2-yl]piperidin-4-amine
• 别名: 1-{4-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-N-[1-methyl-2-(3-thienyl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4718747
• LogD (pH = 7.4): 0.68313617
• Log P: 3.437119
• 摩尔折射率: 131.2057 cm^3
• 极化性: 49.837547 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.12
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6