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

• ChemBase编号: 619852
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1(ncc(c1)CN1CC(CN(C)C)(O)CCC1)c1ccc(cc1)C(C)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1cnn(c1)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H32N4O/c1-17(2)19-6-8-20(9-7-19)25-14-18(12-22-25)13-24-11-5-10-21(26,16-24)15-23(3)4/h6-9,12,14,17,26H,5,10-11,13,15-16H2,1-4H3
• InChIKey: SJVWGKGBWKPPKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5367548
• LogD (pH = 7.4): 0.8676076
• Log P: 2.963346
• 摩尔折射率: 108.5654 cm^3
• 极化性: 42.394424 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.09
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6