methyl 1-[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 735775
• 分子式: C22H36N2O5
• 平均质量: 408.53164
• 单一同位素质量: 408.26242226
• SMILES: C(=O)(C1CCN(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc(c(c1)OCC(CN(C(C)C)C)O)OC
• InChI: InChI=1S/C22H36N2O5/c1-16(2)23(3)14-19(25)15-29-21-12-17(6-7-20(21)27-4)13-24-10-8-18(9-11-24)22(26)28-5/h6-7,12,16,18-19,25H,8-11,13-15H2,1-5H3
• InChIKey: GRWILGNLMDVSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[(3-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: methyl 1-(3-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.38221
• LogD (pH = 7.4): -0.26941717
• Log P: 1.9799973
• 摩尔折射率: 113.8271 cm^3
• 极化性: 44.85691 Å^3
• 极化表面积: 71.47 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: 1
• Log P: 1.8
• LOG S: -2.26
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8