3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 325360
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C(C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C1N(Cc2ccc(cc2)C)CCNC1=O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C25H31N3O4/c1-17-4-6-18(7-5-17)15-27-11-9-26-25(30)21(27)14-24(29)28-10-8-19-12-22(31-2)23(32-3)13-20(19)16-28/h4-7,12-13,21H,8-11,14-16H2,1-3H3,(H,26,30)
• InChIKey: NLZGWASXDOILAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.944774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0810874
• LogD (pH = 7.4): 2.1101239
• Log P: 2.1676366
• 摩尔折射率: 123.4699 cm^3
• 极化性: 47.618767 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.24
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4