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

• ChemBase编号: 843904
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)CC1CN(c2ncccn2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C25H33N5O3/c1-33-24(32)21-7-5-19(6-8-21)16-26-14-11-22-9-10-23(31)30(22)18-20-4-2-15-29(17-20)25-27-12-3-13-28-25/h3,5-8,12-13,20,22,26H,2,4,9-11,14-18H2,1H3
• InChIKey: PAQHPFUBBMWNOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8570674
• LogD (pH = 7.4): 0.3134042
• Log P: 2.3026998
• 摩尔折射率: 128.3316 cm^3
• 极化性: 48.912037 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.1
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9