1-{4-[(4-methoxypiperidin-1-yl)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 531797
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN2CCC(CC2)OC)cc1)O
• Canonical SMILES: COC1CCN(CC1)Cc1ccc(cc1)OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C25H34N2O3/c1-29-24-11-14-26(15-12-24)16-20-6-8-25(9-7-20)30-19-23(28)18-27-13-10-21-4-2-3-5-22(21)17-27/h2-9,23-24,28H,10-19H2,1H3
• InChIKey: BAIHGOMIWUQWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methoxypiperidin-1-yl)methyl]phenoxy}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{4-[(4-methoxypiperidin-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-{4-[(4-methoxy-1-piperidinyl)methyl]phenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7244103
• LogD (pH = 7.4): 0.7677779
• Log P: 2.8708286
• 摩尔折射率: 121.4432 cm^3
• 极化性: 47.37271 Å^3
• 极化表面积: 45.17 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: 2.71
• LOG S: -2.86
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7