1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 660177
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H29N5O2/c23-12-16-8-15(9-20-5-1-2-6-20)10-21(11-16)17(24)4-3-7-22-14-18-13-19-22/h13-16,23H,1-12H2/t15-,16-/m1/s1
• InChIKey: KFGIKKYNCLDQIQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: {(3R*,5R*)-5-(pyrrolidin-1-ylmethyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.133433
• LogD (pH = 7.4): -2.8846853
• Log P: -0.736735
• 摩尔折射率: 105.3029 cm^3
• 极化性: 35.795876 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -3.18
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7