1-{[(3R,4R)-4-(hydroxymethyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 638437
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H32N4O2/c1-14(2)22-9-15(7-19-22)8-21-11-16(17(12-21)13-23)10-20-5-3-18(24)4-6-20/h7,9,14,16-18,23-24H,3-6,8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NJZHJIVDZJPLGQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[(1-isopropylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.9814825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2826505
• LogD (pH = 7.4): -2.6711273
• Log P: -0.51180893
• 摩尔折射率: 108.2666 cm^3
• 极化性: 37.510788 Å^3
• 极化表面积: 64.76 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: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: 0.25
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 6