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

• ChemBase编号: 367553
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN2CCC2)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN1CCC1
• InChI: InChI=1S/C22H28N2O2/c25-21(16-24-13-10-18-6-1-2-7-19(18)14-24)17-26-22-9-4-3-8-20(22)15-23-11-5-12-23/h1-4,6-9,21,25H,5,10-17H2
• InChIKey: QPCNYJGKHSCYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(azetidin-1-ylmethyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-[2-(azetidin-1-ylmethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
• 别名: 1-[2-(azetidin-1-ylmethyl)phenoxy]-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0242362
• LogD (pH = 7.4): 1.4643515
• Log P: 2.7980773
• 摩尔折射率: 105.8641 cm^3
• 极化性: 41.165966 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: 3.3
• LOG S: -3.58
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7