[4-(oxan-2-ylmethyl)-1-(6-phenylpyridazin-3-yl)piperidin-4-yl]methanol

• ChemBase编号: 511844
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1nc(ccc1N1CCC(CC2OCCCC2)(CC1)CO)c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)c1ccc(nn1)c1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C22H29N3O2/c26-17-22(16-19-8-4-5-15-27-19)11-13-25(14-12-22)21-10-9-20(23-24-21)18-6-2-1-3-7-18/h1-3,6-7,9-10,19,26H,4-5,8,11-17H2
• InChIKey: GAZFKDMNXSSJBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(oxan-2-ylmethyl)-1-(6-phenylpyridazin-3-yl)piperidin-4-yl]methanol
• IUPAC传统名: [4-(oxan-2-ylmethyl)-1-(6-phenylpyridazin-3-yl)piperidin-4-yl]methanol
• 别名: [1-(6-phenylpyridazin-3-yl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.101258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2234359
• LogD (pH = 7.4): 3.2291186
• Log P: 3.2291915
• 摩尔折射率: 109.3042 cm^3
• 极化性: 42.597862 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5