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

• ChemBase编号: 766113
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN2CCCCC2)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C24H32N2O2/c27-23(18-26-15-12-20-8-2-3-9-21(20)16-26)19-28-24-11-5-4-10-22(24)17-25-13-6-1-7-14-25/h2-5,8-11,23,27H,1,6-7,12-19H2
• InChIKey: OXATVEAULSWRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-ylmethyl)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-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[2-(1-piperidinylmethyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7644156
• LogD (pH = 7.4): 1.7445779
• Log P: 3.7600086
• 摩尔折射率: 115.1097 cm^3
• 极化性: 44.856716 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -2.81
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7