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

• ChemBase编号: 785471
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H32N4O2/c1-24-11-19(22(23-24)17-5-3-2-4-6-17)14-26-13-18(20(15-26)16-27)12-25-9-7-21(28)8-10-25/h2-6,11,18,20-21,27-28H,7-10,12-16H2,1H3/t18-,20-/m1/s1
• InChIKey: TUMKXZJZGWPLQW-UYAOXDASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.588725
• LogD (pH = 7.4): -1.8580487
• Log P: 0.7478838
• 摩尔折射率: 123.8634 cm^3
• 极化性: 44.79119 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: -0.02
• LOG S: -0.98
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 6