ethyl 4-[4-(4-{[2-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 694144
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(NCC(Oc3cnccc3)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C27H37N5O4/c1-3-35-27(34)32-17-15-31(16-18-32)26(33)22-6-8-24(9-7-22)30-13-10-23(11-14-30)29-19-21(2)36-25-5-4-12-28-20-25/h4-9,12,20-21,23,29H,3,10-11,13-19H2,1-2H3
• InChIKey: JYZLFOCYHYJMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{[2-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{[2-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{[2-(3-pyridinyloxy)propyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.337931
• LogD (pH = 7.4): -0.322458
• Log P: 1.9161055
• 摩尔折射率: 139.0224 cm^3
• 极化性: 53.27869 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.72
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7