3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one

• ChemBase编号: 473980
• 分子式: C26H26ClN3O2
• 平均质量: 447.95654
• 单一同位素质量: 447.17135477
• SMILES: C(C(=O)N1Cc2c(CC1)c(Cl)ccc2)C1N(Cc2cc3c(cc2)cccc3)CCNC1=O
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H26ClN3O2/c27-23-7-3-6-21-17-30(12-10-22(21)23)25(31)15-24-26(32)28-11-13-29(24)16-18-8-9-19-4-1-2-5-20(19)14-18/h1-9,14,24H,10-13,15-17H2,(H,28,32)
• InChIKey: WGDMJJCERRTOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(2-naphthylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.614099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3420506
• LogD (pH = 7.4): 3.4846587
• Log P: 3.5630794
• 摩尔折射率: 126.7573 cm^3
• 极化性: 50.188244 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: 4.71
• LOG S: -3.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4