1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethan-1-one

• ChemBase编号: 378388
• 分子式: C25H30N6O3S
• 平均质量: 494.6091
• 单一同位素质量: 494.21000985
• SMILES: N1(C(=O)COc2nnc(N3CCN(c4ncccc4)CC3)cc2)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H30N6O3S/c32-24(31-11-8-19(9-12-31)25(33)20-4-3-17-35-20)18-34-23-7-6-22(27-28-23)30-15-13-29(14-16-30)21-5-1-2-10-26-21/h1-7,10,17,19,25,33H,8-9,11-16,18H2
• InChIKey: LEQCTBOJFRXOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethan-1-one
• IUPAC传统名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)ethanone
• 别名: {1-[({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetyl]-4-piperidinyl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.815878
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7566673
• LogD (pH = 7.4): 2.5823457
• Log P: 2.6242907
• 摩尔折射率: 137.4036 cm^3
• 极化性: 50.960125 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -6.18
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7