1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase编号: 579102
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N6O2/c27-15-17-10-16(11-24-8-4-5-9-24)12-25(13-17)19(28)14-26-22-20(21-23-26)18-6-2-1-3-7-18/h1-3,6-7,16-17,27H,4-5,8-15H2/t16-,17-/m1/s1
• InChIKey: DSFLRIPYEHTQSV-IAGOWNOFSA-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]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethanone
• 别名: [(3R*,5R*)-1-[(5-phenyl-2H-tetrazol-2-yl)acetyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2082868
• LogD (pH = 7.4): -0.8591266
• Log P: 1.2941222
• 摩尔折射率: 130.3492 cm^3
• 极化性: 41.50255 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6