4-(naphthalen-2-ylmethyl)-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one

• ChemBase编号: 517568
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2cc3c(cc2)cccc3)CCNC1=O
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H27N3O2/c30-25(29-13-11-21-6-2-4-8-23(21)18-29)16-24-26(31)27-12-14-28(24)17-19-9-10-20-5-1-3-7-22(20)15-19/h1-10,15,24H,11-14,16-18H2,(H,27,31)
• InChIKey: LBBOKWLQIDKWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-ylmethyl)-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one
• IUPAC传统名: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(2-naphthylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7289494
• LogD (pH = 7.4): 2.8790295
• Log P: 2.9590347
• 摩尔折射率: 121.9525 cm^3
• 极化性: 48.358597 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4