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

• ChemBase编号: 662307
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1(Cc2c(CC1)cccc2)Cc1cc(OCC(CN2CCC(C(=O)OC)CC2)O)ccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C26H34N2O4/c1-31-26(30)22-10-12-27(13-11-22)18-24(29)19-32-25-8-4-5-20(15-25)16-28-14-9-21-6-2-3-7-23(21)17-28/h2-8,15,22,24,29H,9-14,16-19H2,1H3
• InChIKey: AXWSOBNDQAILMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{2-hydroxy-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• 别名: methyl 1-{3-[3-(3,4-dihydro-2(1H)-isoquinolinylmethyl)phenoxy]-2-hydroxypropyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6136074
• LogD (pH = 7.4): 1.882599
• Log P: 3.1286473
• 摩尔折射率: 126.1187 cm^3
• 极化性: 49.276665 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: 3.15
• LOG S: -3.58
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8