[(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 347869
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C20H27N5O2/c26-13-17-9-16(10-23-7-1-2-8-23)11-24(12-17)20(27)18-3-5-19(6-4-18)25-14-21-22-15-25/h3-6,14-17,26H,1-2,7-13H2/t16-,17-/m1/s1
• InChIKey: VESVWHNDJHVULF-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4187033
• LogD (pH = 7.4): -2.1723964
• Log P: -0.021436922
• 摩尔折射率: 117.1072 cm^3
• 极化性: 40.312115 Å^3
• 极化表面积: 74.49 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: -0.41
• LOG S: -2.36
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5