(3R,4R)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 590938
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: n1(nccc1)c1cc(c(CN2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)cc1)C
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1C)n1cccn1)CCc1ccccn1
• InChI: InChI=1S/C24H31N5O/c1-19-16-22(29-13-5-12-26-29)8-7-20(19)17-28-15-10-23(24(30)18-28)27(2)14-9-21-6-3-4-11-25-21/h3-8,11-13,16,23-24,30H,9-10,14-15,17-18H2,1-2H3/t23-,24-/m1/s1
• InChIKey: ANQWAEIFAAMNDO-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2240505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9981495
• LogD (pH = 7.4): 0.5889645
• Log P: 2.6756792
• 摩尔折射率: 121.1847 cm^3
• 极化性: 47.32945 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.37
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7