ethyl 1-[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 332868
• 分子式: C25H40N2O4
• 平均质量: 432.5961
• 单一同位素质量: 432.29880777
• SMILES: N1(Cc2c(OCC(CN(C3CCCCC3)C)O)cccc2)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1ccccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C25H40N2O4/c1-3-30-25(29)20-13-15-27(16-14-20)17-21-9-7-8-12-24(21)31-19-23(28)18-26(2)22-10-5-4-6-11-22/h7-9,12,20,22-23,28H,3-6,10-11,13-19H2,1-2H3
• InChIKey: LJXWKRWFCPDBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}phenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(2-{3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy}benzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0848591
• LogD (pH = 7.4): 0.71551895
• Log P: 3.520364
• 摩尔折射率: 123.9593 cm^3
• 极化性: 48.970604 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: 3.78
• LOG S: -3.76
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9