methyl 1-{3-[3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

• ChemBase编号: 822311
• 分子式: C25H33FN2O4
• 平均质量: 444.5389232
• 单一同位素质量: 444.24243577
• SMILES: C(=O)(C1CCN(CC(COc2cc(CN(Cc3ccc(F)cc3)C)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN(Cc1ccc(cc1)F)C)O
• InChI: InChI=1S/C25H33FN2O4/c1-27(15-19-6-8-22(26)9-7-19)16-20-4-3-5-24(14-20)32-18-23(29)17-28-12-10-21(11-13-28)25(30)31-2/h3-9,14,21,23,29H,10-13,15-18H2,1-2H3
• InChIKey: AJSJSYLTWHYMPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{3-[3-({[(4-fluorophenyl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• 别名: methyl 1-[3-(3-{[(4-fluorobenzyl)(methyl)amino]methyl}phenoxy)-2-hydroxypropyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7915827
• LogD (pH = 7.4): 1.7303748
• Log P: 3.2314606
• 摩尔折射率: 123.0255 cm^3
• 极化性: 47.8989 Å^3
• 极化表面积: 62.24 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: 3.01
• LOG S: -3.5
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10