2-methyl-6-({1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)heptan-2-ol

• ChemBase编号: 396768
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: n1(nccc1)c1ccc(N2CCC(NC(CCCC(O)(C)C)C)CC2)cc1
• Canonical SMILES: CC(NC1CCN(CC1)c1ccc(cc1)n1cccn1)CCCC(O)(C)C
• InChI: InChI=1S/C22H34N4O/c1-18(6-4-13-22(2,3)27)24-19-11-16-25(17-12-19)20-7-9-21(10-8-20)26-15-5-14-23-26/h5,7-10,14-15,18-19,24,27H,4,6,11-13,16-17H2,1-3H3
• InChIKey: QQNXVOQTKOEFAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)heptan-2-ol
• IUPAC传统名: 2-methyl-6-({1-[4-(pyrazol-1-yl)phenyl]piperidin-4-yl}amino)heptan-2-ol
• 别名: 2-methyl-6-({1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}amino)heptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.102570035
• LogD (pH = 7.4): 0.30905327
• Log P: 3.2563822
• 摩尔折射率: 112.8838 cm^3
• 极化性: 43.922882 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -3.55
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 12