ethyl 4-[4-(4-{[1-(thiophen-2-yl)propan-2-yl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 350657
• 分子式: C26H36N4O3S
• 平均质量: 484.65404
• 单一同位素质量: 484.25081203
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NC(Cc3sccc3)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NC(Cc1cccs1)C
• InChI: InChI=1S/C26H36N4O3S/c1-3-33-26(32)30-16-14-29(15-17-30)25(31)21-6-8-23(9-7-21)28-12-10-22(11-13-28)27-20(2)19-24-5-4-18-34-24/h4-9,18,20,22,27H,3,10-17,19H2,1-2H3
• InChIKey: FSAGJILWOJXYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[1-(thiophen-2-yl)propan-2-yl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[1-(thiophen-2-yl)propan-2-yl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[1-methyl-2-(2-thienyl)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19055541
• LogD (pH = 7.4): 0.7989508
• Log P: 3.415744
• 摩尔折射率: 136.995 cm^3
• 极化性: 52.067886 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -6.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6