4-({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)piperazin-2-one

• ChemBase编号: 339545
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN2CC(=O)NCC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN1CCNC(=O)C1
• InChI: InChI=1S/C23H29N3O3/c27-21(15-25-10-8-19-5-1-2-6-20(19)14-25)17-29-22-7-3-4-18(12-22)13-26-11-9-24-23(28)16-26/h1-7,12,21,27H,8-11,13-17H2,(H,24,28)
• InChIKey: TZNBWSZEKWXSFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)piperazin-2-one
• IUPAC传统名: 4-({3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)piperazin-2-one
• 别名: 4-{3-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.744799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.503728
• LogD (pH = 7.4): 0.79508895
• Log P: 1.6328343
• 摩尔折射率: 113.8022 cm^3
• 极化性: 44.194862 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -0.63
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7