4-[(3,5-dimethoxyphenyl)methyl]-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one

• ChemBase编号: 589553
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N2CCc3c(C2)cccc3)cc(c1)OC
• InChI: InChI=1S/C24H29N3O4/c1-30-20-11-17(12-21(13-20)31-2)15-26-10-8-25-24(29)22(26)14-23(28)27-9-7-18-5-3-4-6-19(18)16-27/h3-6,11-13,22H,7-10,14-16H2,1-2H3,(H,25,29)
• InChIKey: FVEUTWALEBPFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-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-[(3,5-dimethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(3,5-dimethoxybenzyl)-2-piperazinone

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -1.69
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.139741
• LogD (pH = 7.4): 1.6419696
• Log P: 1.6542153
• 摩尔折射率: 118.4287 cm^3
• 极化性: 45.85406 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.9278555
• 质子受体: 5