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

• ChemBase编号: 717620
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: [C@H]1([C@H](CN(C1)Cc1ccc(Cn2nccc2)cc1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H28N4O/c25-20-16-22(15-19(20)23-10-2-1-3-11-23)13-17-5-7-18(8-6-17)14-24-12-4-9-21-24/h4-9,12,19-20,25H,1-3,10-11,13-16H2/t19-,20-/m0/s1
• InChIKey: JNHNCGFDAQLWND-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2573639
• LogD (pH = 7.4): 0.27330676
• Log P: 2.1938937
• 摩尔折射率: 111.9415 cm^3
• 极化性: 39.123558 Å^3
• 极化表面积: 44.53 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: 1.07
• LOG S: -1.59
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5