1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-one

• ChemBase编号: 688913
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(nnn1CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC)c1ccccc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-3-15-13-22(12-10-18(15,2)25)16(24)9-11-23-20-17(19-21-23)14-7-5-4-6-8-14/h4-8,15,25H,3,9-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: CWYKQACAGZGMAB-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propan-1-one
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7081175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.980477
• LogD (pH = 7.4): 1.980477
• Log P: 1.9804771
• 摩尔折射率: 118.4157 cm^3
• 极化性: 37.020676 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.64
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5