2-methyl-5-{4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 820535
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1c(=O)n(ncc1N1CCN(C2CCN(CC2)Cc2ncccc2)CC1)C
• Canonical SMILES: O=c1cc(cnn1C)N1CCN(CC1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H28N6O/c1-23-20(27)14-19(15-22-23)26-12-10-25(11-13-26)18-5-8-24(9-6-18)16-17-4-2-3-7-21-17/h2-4,7,14-15,18H,5-6,8-13,16H2,1H3
• InChIKey: NZESIXGMBYNCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[1-(2-pyridinylmethyl)-4-piperidinyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.2396023
• LogD (pH = 7.4): -1.0496135
• Log P: 0.0645247
• 摩尔折射率: 107.9865 cm^3
• 极化性: 40.74762 Å^3
• 极化表面积: 55.28 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: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -1.28
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4