dimethyl({4-[1-(pyridazine-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 615982
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)c2nnccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cccnn1)C
• InChI: InChI=1S/C19H24N4O/c1-22(2)14-15-8-10-16(11-9-15)18-7-3-4-13-23(18)19(24)17-6-5-12-20-21-17/h5-6,8-12,18H,3-4,7,13-14H2,1-2H3
• InChIKey: VJOQPECBXHEPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(pyridazine-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(pyridazine-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-{4-[1-(3-pyridazinylcarbonyl)-2-piperidinyl]phenyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1212978
• LogD (pH = 7.4): 0.5089622
• Log P: 2.0356493
• 摩尔折射率: 97.2317 cm^3
• 极化性: 36.501785 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.18
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4