N-(4-{[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 427037
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)Cc1ccc(NC(=O)C)cc1)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccccn1)O
• InChI: InChI=1S/C22H29N5O2/c1-17(28)24-19-7-5-18(6-8-19)14-25-15-20(21(29)16-25)26-10-12-27(13-11-26)22-4-2-3-9-23-22/h2-9,20-21,29H,10-16H2,1H3,(H,24,28)/t20-,21-/m0/s1
• InChIKey: LNENGGKHYLTWSF-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(3S,4S)-3-hydroxy-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methyl}phenyl)acetamide
• 别名: N-[4-({(3S*,4S*)-3-hydroxy-4-[4-(2-pyridinyl)-1-piperazinyl]-1-pyrrolidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.960629
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7408766
• LogD (pH = 7.4): 0.36082983
• Log P: 1.5439296
• 摩尔折射率: 115.8517 cm^3
• 极化性: 43.828453 Å^3
• 极化表面积: 71.94 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: 2
• Log P: 1.05
• LOG S: -2.95
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5