[1-(6-methylpyridazin-3-yl)piperidin-4-yl](thiophen-2-yl)methanol

• ChemBase编号: 761771
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: N1(c2nnc(cc2)C)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C15H19N3OS/c1-11-4-5-14(17-16-11)18-8-6-12(7-9-18)15(19)13-3-2-10-20-13/h2-5,10,12,15,19H,6-9H2,1H3
• InChIKey: AXVNNMLIJXOLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(6-methylpyridazin-3-yl)piperidin-4-yl](thiophen-2-yl)methanol
• IUPAC传统名: [1-(6-methylpyridazin-3-yl)piperidin-4-yl](thiophen-2-yl)methanol
• 别名: [1-(6-methyl-3-pyridazinyl)-4-piperidinyl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0516338
• LogD (pH = 7.4): 2.085014
• Log P: 2.0854568
• 摩尔折射率: 82.813 cm^3
• 极化性: 30.639526 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.83
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3