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

• ChemBase编号: 468710
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CNCCN2CCCCC2)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CNCCN1CCCCC1
• InChI: InChI=1S/C26H37N3O2/c30-25(20-29-16-12-22-8-2-3-10-24(22)19-29)21-31-26-11-5-4-9-23(26)18-27-13-17-28-14-6-1-7-15-28/h2-5,8-11,25,27,30H,1,6-7,12-21H2
• InChIKey: RLHZIZILMZEYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(piperidin-1-yl)ethyl]amino}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-[2-({[2-(piperidin-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[2-({[2-(1-piperidinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4304147
• LogD (pH = 7.4): 0.955565
• Log P: 3.3956053
• 摩尔折射率: 127.8341 cm^3
• 极化性: 50.07035 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.15
• LOG S: -2.62
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 10