N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)pyridazine-3-carboxamide

• ChemBase编号: 476304
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(c1nnccc1)NCC1CN(Cc2cc(O)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CNC(=O)c1cccnn1
• InChI: InChI=1S/C18H22N4O2/c23-16-6-1-4-14(10-16)12-22-9-3-5-15(13-22)11-19-18(24)17-7-2-8-20-21-17/h1-2,4,6-8,10,15,23H,3,5,9,11-13H2,(H,19,24)
• InChIKey: OATPMKDBTJVXGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)pyridazine-3-carboxamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)pyridazine-3-carboxamide
• 别名: N-{[1-(3-hydroxybenzyl)piperidin-3-yl]methyl}pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.455035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4771742
• LogD (pH = 7.4): 0.2912884
• Log P: 0.9714094
• 摩尔折射率: 94.1313 cm^3
• 极化性: 35.270668 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.59
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5