4-[2-(1H-pyrazol-1-yl)ethyl]-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 565717
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC(CC2)CCn2nccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H23N7O/c27-19(18-4-2-17(3-5-18)14-26-15-20-22-23-26)24-11-6-16(7-12-24)8-13-25-10-1-9-21-25/h1-5,9-10,15-16H,6-8,11-14H2
• InChIKey: LOCQNJLQMJOXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 4-[2-(pyrazol-1-yl)ethyl]-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• 别名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.439999
• LogD (pH = 7.4): 1.4401337
• Log P: 1.4401355
• 摩尔折射率: 126.9394 cm^3
• 极化性: 38.08529 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: 0.48
• LOG S: -2.27
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6