1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-one

• ChemBase编号: 377835
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(nnn1CCC(=O)N1CC(O)(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C16H21N5O3/c22-12-16(24)8-4-9-20(11-16)14(23)7-10-21-18-15(17-19-21)13-5-2-1-3-6-13/h1-3,5-6,22,24H,4,7-12H2
• InChIKey: QDPGGQZEWNBCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propan-1-one
• 别名: 3-(hydroxymethyl)-1-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.43947423
• LogD (pH = 7.4): 0.43947402
• Log P: 0.4394743
• 摩尔折射率: 110.7212 cm^3
• 极化性: 33.990627 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.93
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5