3-[(dimethylamino)methyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-ol

• ChemBase编号: 576008
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-21(2)14-19(25)8-4-10-22(15-19)18(24)17-7-3-6-16(12-17)13-23-11-5-9-20-23/h3,5-7,9,11-12,25H,4,8,10,13-15H2,1-2H3
• InChIKey: LDOPSHCHXPPJNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0557115
• LogD (pH = 7.4): -0.4586047
• Log P: 1.1414472
• 摩尔折射率: 109.858 cm^3
• 极化性: 37.47107 Å^3
• 极化表面积: 61.6 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: -0.48
• LOG S: -2.6
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5