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

• ChemBase编号: 317067
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCCC1)c1cc(F)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H29FN4O/c22-20-5-4-6-21(9-20)26-12-17(10-23-26)11-25-14-18(19(15-25)16-27)13-24-7-2-1-3-8-24/h4-6,9-10,12,18-19,27H,1-3,7-8,11,13-16H2/t18-,19-/m1/s1
• InChIKey: BFPOQWXLXXAXMH-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9027882
• LogD (pH = 7.4): -0.57387286
• Log P: 2.047775
• 摩尔折射率: 107.1916 cm^3
• 极化性: 41.36567 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: 1.92
• LOG S: -2.55
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6