1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 564773
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCn1cnnn1
• InChI: InChI=1S/C17H25N7O/c25-16(6-9-24-13-19-20-21-24)22-8-2-5-15(12-22)17-18-7-10-23(17)11-14-3-1-4-14/h7,10,13-15H,1-6,8-9,11-12H2
• InChIKey: UPKCUIISWRGWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07949583
• LogD (pH = 7.4): 0.55836
• Log P: 0.5871436
• 摩尔折射率: 106.4116 cm^3
• 极化性: 35.453945 Å^3
• 极化表面积: 81.73 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: 0
• Log P: 0.88
• LOG S: -2.46
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6