{4-[(3-fluorophenyl)methyl]-1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 838131
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: n1nc(ccc1N1CCC(Cc2cc(F)ccc2)(CC1)CO)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)c1ccc(nn1)C(C)C)Cc1cccc(c1)F
• InChI: InChI=1S/C20H26FN3O/c1-15(2)18-6-7-19(23-22-18)24-10-8-20(14-25,9-11-24)13-16-4-3-5-17(21)12-16/h3-7,12,15,25H,8-11,13-14H2,1-2H3
• InChIKey: WADHXWOLXBTHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-fluorophenyl)methyl]-1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-fluorophenyl)methyl]-1-(6-isopropylpyridazin-3-yl)piperidin-4-yl}methanol
• 别名: [4-(3-fluorobenzyl)-1-(6-isopropylpyridazin-3-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.712122
• LogD (pH = 7.4): 3.730691
• Log P: 3.730933
• 摩尔折射率: 100.1522 cm^3
• 极化性: 37.08271 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.38
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5