[(2S)-1-[(1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 520126
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1nc(cn1CC1CCN(c2ccncc2)CC1)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1nnn(c1)CC1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H28N6O/c26-15-19-2-1-9-24(19)13-17-14-25(22-21-17)12-16-5-10-23(11-6-16)18-3-7-20-8-4-18/h3-4,7-8,14,16,19,26H,1-2,5-6,9-13,15H2/t19-/m0/s1
• InChIKey: LLDAHDYELPYXIU-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-[(1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-[(1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-yl]methanol
• 别名: [(2S)-1-({1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.111922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7340405
• LogD (pH = 7.4): -0.085544065
• Log P: 0.9794159
• 摩尔折射率: 113.4531 cm^3
• 极化性: 38.798527 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 1.15
• LOG S: -1.77
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6