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

• ChemBase编号: 390488
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCCc2cnccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCCc1cccnc1
• InChI: InChI=1S/C27H37N5O3/c1-2-35-27(34)32-19-17-31(18-20-32)26(33)23-7-9-25(10-8-23)30-15-11-24(12-16-30)29-14-4-6-22-5-3-13-28-21-22/h3,5,7-10,13,21,24,29H,2,4,6,11-12,14-20H2,1H3
• InChIKey: NEHWNDKETCQBJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.167659
• LogD (pH = 7.4): -0.3872001
• Log P: 2.3131838
• 摩尔折射率: 138.02 cm^3
• 极化性: 52.513687 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.32
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7