ethyl 4-[(4-{[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 771753
• 分子式: C25H33N5O6
• 平均质量: 499.55942
• 单一同位素质量: 499.2430838
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C25H33N5O6/c1-2-35-25(34)29-12-10-28(11-13-29)15-18-5-7-20(8-6-18)36-17-19-4-3-9-30(16-19)23(32)21-14-22(31)27-24(33)26-21/h5-8,14,19H,2-4,9-13,15-17H2,1H3,(H2,26,27,31,33)
• InChIKey: KYHCJTSPICCNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-({1-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.816142
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5122138
• LogD (pH = 7.4): 0.48701635
• Log P: 0.5586235
• 摩尔折射率: 132.8298 cm^3
• 极化性: 50.703083 Å^3
• 极化表面积: 120.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.97
• LOG S: -4.87
• 极化表面积: 128.04 Å^2
• 可自由旋转的化学键: 6