[(3R,4R)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 476136
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1c(cc(n2nccc2)cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C22H32N4O/c1-18-12-22(26-11-5-8-23-26)7-6-19(18)13-25-15-20(21(16-25)17-27)14-24-9-3-2-4-10-24/h5-8,11-12,20-21,27H,2-4,9-10,13-17H2,1H3/t20-,21-/m1/s1
• InChIKey: AVDUICDOTGWBTN-NHCUHLMSSA-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-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3563328
• LogD (pH = 7.4): -0.8500399
• Log P: 2.4184945
• 摩尔折射率: 112.0164 cm^3
• 极化性: 43.505894 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.87
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6