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

• ChemBase编号: 464461
• 分子式: C16H26ClN5O2
• 平均质量: 355.86294
• 单一同位素质量: 355.17750278
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H26ClN5O2/c17-16-18-14(19-20-16)4-5-15(24)22-9-12(13(10-22)11-23)8-21-6-2-1-3-7-21/h12-13,23H,1-11H2,(H,18,19,20)/t12-,13-/m1/s1
• InChIKey: PAFXVBWRJQIILP-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.329333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.329069
• LogD (pH = 7.4): -1.9340754
• Log P: -1.1423554
• 摩尔折射率: 95.3805 cm^3
• 极化性: 36.01015 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.28
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 6