[(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 601910
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1(C(=O)c2[nH]nnc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H23N5O2/c20-10-12-5-11(7-18-3-1-2-4-18)8-19(9-12)14(21)13-6-15-17-16-13/h6,11-12,20H,1-5,7-10H2,(H,15,16,17)/t11-,12-/m1/s1
• InChIKey: JDHOMJDGCNTVLT-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-(1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-(pyrrolidin-1-ylmethyl)-1-(3H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-5-(1-pyrrolidinylmethyl)-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 6.014675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5680501
• LogD (pH = 7.4): -2.9933672
• Log P: -2.9702902
• 摩尔折射率: 80.8645 cm^3
• 极化性: 30.097776 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.37
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4