1-(2-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 466951
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(CN(Cc2c3c(cncc3)ccc2)C)c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C26H33N3O2/c1-28(17-22-10-7-9-21-16-27-13-12-25(21)22)18-23-8-3-4-11-26(23)31-20-24(30)19-29-14-5-2-6-15-29/h3-4,7-13,16,24,30H,2,5-6,14-15,17-20H2,1H3
• InChIKey: LITGYBPBLBFSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-(2-{[(5-isoquinolinylmethyl)(methyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4228828
• LogD (pH = 7.4): 1.096378
• Log P: 3.4919245
• 摩尔折射率: 126.0934 cm^3
• 极化性: 50.472183 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -2.64
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9