ethyl 4-(4-{4-[methyl(oxolan-3-yl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate

• ChemBase编号: 767683
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(N(C3CCOC3)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(C1CCOC1)C
• InChI: InChI=1S/C24H36N4O4/c1-3-32-24(30)28-15-13-27(14-16-28)23(29)19-4-6-21(7-5-19)26-11-8-20(9-12-26)25(2)22-10-17-31-18-22/h4-7,20,22H,3,8-18H2,1-2H3
• InChIKey: CLIXBZXFHLFTTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{4-[methyl(oxolan-3-yl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{4-[methyl(oxolan-3-yl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[methyl(tetrahydro-3-furanyl)amino]-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): -2.0085232
• LogD (pH = 7.4): -0.66870123
• Log P: 1.3574276
• 摩尔折射率: 125.1131 cm^3
• 极化性: 47.55933 Å^3
• 极化表面积: 65.56 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: 2.55
• LOG S: -3.5
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4