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

• ChemBase编号: 406606
• 分子式: C24H38N2O4
• 平均质量: 418.56952
• 单一同位素质量: 418.28315771
• SMILES: C(=O)(C1CCN(CC(COc2cc(CN(C3CCCCC3)C)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H38N2O4/c1-25(21-8-4-3-5-9-21)16-19-7-6-10-23(15-19)30-18-22(27)17-26-13-11-20(12-14-26)24(28)29-2/h6-7,10,15,20-22,27H,3-5,8-9,11-14,16-18H2,1-2H3
• InChIKey: XFVIDQOLXOKAGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6261158
• LogD (pH = 7.4): 0.22963442
• Log P: 3.163556
• 摩尔折射率: 119.2107 cm^3
• 极化性: 47.128517 Å^3
• 极化表面积: 62.24 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: 3.13
• LOG S: -3.24
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9