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

• ChemBase编号: 727302
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C(=O)CCn2ncnc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C16H27N5O2/c22-11-15-10-20(16(23)4-7-21-13-17-12-18-21)9-14(15)8-19-5-2-1-3-6-19/h12-15,22H,1-11H2/t14-,15-/m1/s1
• InChIKey: PLPMGIKVYXUJMY-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3584523
• LogD (pH = 7.4): -2.9443119
• Log P: -1.0253962
• 摩尔折射率: 100.5479 cm^3
• 极化性: 33.96028 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: -0.82
• LOG S: -2.15
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6