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

• ChemBase编号: 658696
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C(=O)CCn2cnnc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C16H27N5O2/c22-11-15-7-14(8-19-4-1-2-5-19)9-21(10-15)16(23)3-6-20-12-17-18-13-20/h12-15,22H,1-11H2/t14-,15-/m1/s1
• InChIKey: ODUAPOHRKGVSCH-HUUCEWRRSA-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]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• 别名: {(3R*,5R*)-5-(1-pyrrolidinylmethyl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-3-piperidinyl}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): -5.0187106
• LogD (pH = 7.4): -3.7699327
• Log P: -1.6219822
• 摩尔折射率: 90.5381 cm^3
• 极化性: 33.968876 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -0.99
• LOG S: -2.01
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6