methyl 1-{2-hydroxy-3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}piperidine-4-carboxylate

• ChemBase编号: 754061
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: C(=O)(C1CCN(CC(COc2cc(CN3CCCCC3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN1CCCCC1)O
• InChI: InChI=1S/C22H34N2O4/c1-27-22(26)19-8-12-24(13-9-19)16-20(25)17-28-21-7-5-6-18(14-21)15-23-10-3-2-4-11-23/h5-7,14,19-20,25H,2-4,8-13,15-17H2,1H3
• InChIKey: KHOOWBMTTOTEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-hydroxy-3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{2-hydroxy-3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}piperidine-4-carboxylate
• 别名: methyl 1-{2-hydroxy-3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}piperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.079077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2491314
• LogD (pH = 7.4): 0.16454558
• Log P: 2.2146518
• 摩尔折射率: 110.3385 cm^3
• 极化性: 43.445934 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.52
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9