methyl 1-{3-[4-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

• ChemBase编号: 357147
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: n1c(nc(cc1C)C)CNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCc1nc(C)cc(n1)C)O
• InChI: InChI=1S/C24H34N4O4/c1-17-12-18(2)27-23(26-17)14-25-13-19-4-6-22(7-5-19)32-16-21(29)15-28-10-8-20(9-11-28)24(30)31-3/h4-7,12,20-21,25,29H,8-11,13-16H2,1-3H3
• InChIKey: FCHQASJPVMVXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[4-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{3-[4-({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• 别名: methyl 1-{3-[4-({[(4,6-dimethyl-2-pyrimidinyl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1562748
• LogD (pH = 7.4): 0.7788347
• Log P: 1.4818611
• 摩尔折射率: 122.8724 cm^3
• 极化性: 48.14431 Å^3
• 极化表面积: 96.81 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: 7
• 质子供体: 2
• Log P: 0.79
• LOG S: -3.92
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 10