(3S)-1-[(1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 485824
• 分子式: C19H25F2N5O
• 平均质量: 377.4315064
• 单一同位素质量: 377.20271689
• SMILES: n1n(cc(n1)CN1C[C@H](CC1)O)C1CCN(Cc2c(ccc(c2)F)F)CC1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C19H25F2N5O/c20-15-1-2-19(21)14(9-15)10-24-6-3-17(4-7-24)26-12-16(22-23-26)11-25-8-5-18(27)13-25/h1-2,9,12,17-18,27H,3-8,10-11,13H2/t18-/m0/s1
• InChIKey: MCQMXQUKTLVGQY-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[(1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[(1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-ol
• 别名: (3S)-1-({1-[1-(2,5-difluorobenzyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6297054
• LogD (pH = 7.4): 1.0321575
• Log P: 1.3378817
• 摩尔折射率: 110.6943 cm^3
• 极化性: 37.624134 Å^3
• 极化表面积: 57.42 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.64
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5