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

• ChemBase编号: 846724
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(=O)(N1CCN(C(=O)C2N(Cc3c(C2)cccc3)C)CC1)N1CCOCC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-21-15-17-5-3-2-4-16(17)14-18(21)19(25)22-6-8-23(9-7-22)20(26)24-10-12-27-13-11-24/h2-5,18H,6-15H2,1H3
• InChIKey: SYLXHFACPGPEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-{[4-(4-morpholinylcarbonyl)-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): -1.4775194
• LogD (pH = 7.4): 0.029580401
• Log P: 0.25420028
• 摩尔折射率: 103.2217 cm^3
• 极化性: 39.705837 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.44
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1