2-[1-(pyridazine-4-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 758226
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)c1cnncc1
• Canonical SMILES: O=C(c1ccnnc1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O/c24-19(16-5-9-20-21-13-16)22-11-7-18(8-12-22)23-10-6-15-3-1-2-4-17(15)14-23/h1-5,9,13,18H,6-8,10-12,14H2
• InChIKey: SNEVYDAEIRTCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(pyridazine-4-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(pyridazine-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(pyridazin-4-ylcarbonyl)piperidin-4-yl]-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): -2.2587183
• LogD (pH = 7.4): -0.60516495
• Log P: 0.8649636
• 摩尔折射率: 96.0095 cm^3
• 极化性: 35.692265 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2