(3R,4R)-3-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 732163
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H33N3O2/c1-4-8-22-16(3)17(12-20-22)14-21-9-7-19(23,15(2)13-21)18-5-10-24-11-6-18/h12,15,18,23H,4-11,13-14H2,1-3H3/t15-,19+/m1/s1
• InChIKey: BJKNHQATHBTYKZ-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3207908
• LogD (pH = 7.4): 0.42842075
• Log P: 1.5643331
• 摩尔折射率: 109.2502 cm^3
• 极化性: 37.81792 Å^3
• 极化表面积: 50.52 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: 1.32
• LOG S: -1.77
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5