1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 455115
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1cn(nc1C)c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H30N4O/c1-18-19(16-25(22-18)20-7-3-2-4-8-20)15-23-13-9-21(26,10-14-23)17-24-11-5-6-12-24/h2-4,7-8,16,26H,5-6,9-15,17H2,1H3
• InChIKey: IPZPYGNURXGPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8516784
• LogD (pH = 7.4): -1.2558457
• Log P: 1.7981015
• 摩尔折射率: 106.7279 cm^3
• 极化性: 41.658405 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: 2.39
• LOG S: -2.82
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5