ethyl 4-(4-{4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]piperidin-1-yl}benzoyl)piperazine-1-carboxylate

• ChemBase编号: 743066
• 分子式: C26H35N5O3S
• 平均质量: 497.6528
• 单一同位素质量: 497.24606101
• SMILES: N1(C(c2nccs2)CCC1)C1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCCC1c1nccs1
• InChI: InChI=1S/C26H35N5O3S/c1-2-34-26(33)30-17-15-29(16-18-30)25(32)20-5-7-21(8-6-20)28-13-9-22(10-14-28)31-12-3-4-23(31)24-27-11-19-35-24/h5-8,11,19,22-23H,2-4,9-10,12-18H2,1H3
• InChIKey: AJARUBFNURIKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]-1-piperidinyl}benzoyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12017493
• LogD (pH = 7.4): 1.6541349
• Log P: 2.5303874
• 摩尔折射率: 137.9373 cm^3
• 极化性: 52.403122 Å^3
• 极化表面积: 69.22 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.94
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4