{3-[(3-methoxyphenyl)methyl]-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol

• ChemBase编号: 556397
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2nnc(N3CC(Cc4cc(OC)ccc4)(CO)CCC3)cc2)n(ccn1)C
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(nn1)c1nccn1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H27N5O2/c1-26-12-10-23-21(26)19-7-8-20(25-24-19)27-11-4-9-22(15-27,16-28)14-17-5-3-6-18(13-17)29-2/h3,5-8,10,12-13,28H,4,9,11,14-16H2,1-2H3
• InChIKey: VVIGCLVXWGXQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol
• 别名: {3-(3-methoxybenzyl)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.059691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7254384
• LogD (pH = 7.4): 2.7273767
• Log P: 2.7274015
• 摩尔折射率: 125.0332 cm^3
• 极化性: 43.34906 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.9
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6