1-(4-ethylpiperazin-1-yl)-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 641169
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(Cc2c(CC1)cccc2)Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C25H35N3O2/c1-2-26-12-14-27(15-13-26)19-24(29)20-30-25-9-5-6-21(16-25)17-28-11-10-22-7-3-4-8-23(22)18-28/h3-9,16,24,29H,2,10-15,17-20H2,1H3
• InChIKey: MYVPJZNWPLAYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-[3-(3,4-dihydro-2(1H)-isoquinolinylmethyl)phenoxy]-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0322754
• LogD (pH = 7.4): 1.4928197
• Log P: 3.11357
• 摩尔折射率: 123.7664 cm^3
• 极化性: 48.224663 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -1.75
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7