2-methyl-3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 767459
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-24-18-20-8-6-5-7-19(20)17-22(24)23(27)26-13-11-25(12-14-26)15-16-28-21-9-3-2-4-10-21/h2-10,22H,11-18H2,1H3
• InChIKey: COAVDHAXNUFTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09369702
• LogD (pH = 7.4): 2.491855
• Log P: 2.7760494
• 摩尔折射率: 111.9581 cm^3
• 极化性: 43.668545 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.61
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5