3-[(dimethylamino)methyl]-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 693558
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(nccc1)c1cc(c(CN2CC(CN(C)C)(O)CCC2)cc1)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccc(cc1C)n1cccn1)C
• InChI: InChI=1S/C19H28N4O/c1-16-12-18(23-11-5-9-20-23)7-6-17(16)13-22-10-4-8-19(24,15-22)14-21(2)3/h5-7,9,11-12,24H,4,8,10,13-15H2,1-3H3
• InChIKey: KXWWGWIGJJXYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1378813
• LogD (pH = 7.4): -0.39942446
• Log P: 2.2317584
• 摩尔折射率: 99.4158 cm^3
• 极化性: 38.706078 Å^3
• 极化表面积: 44.53 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: 1.81
• LOG S: -2.13
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5