methyl 4-{[(2-{5-oxo-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 647288
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CC(N1CCCCC1)c1cnccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C27H36N4O3/c1-34-27(33)22-9-7-21(8-10-22)18-29-15-13-24-11-12-26(32)31(24)20-25(23-6-5-14-28-19-23)30-16-3-2-4-17-30/h5-10,14,19,24-25,29H,2-4,11-13,15-18,20H2,1H3
• InChIKey: UTYVVLLHSHTOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{5-oxo-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{5-oxo-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{5-oxo-1-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.092513
• LogD (pH = 7.4): -0.15666321
• Log P: 2.5629187
• 摩尔折射率: 133.3395 cm^3
• 极化性: 52.021835 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.11
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 10