1-[3-(2-phenylethyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 414591
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1nn(cn1)CCC(=O)N1CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C17H23N5O/c23-17(10-12-22-14-18-19-20-22)21-11-4-7-16(13-21)9-8-15-5-2-1-3-6-15/h1-3,5-6,14,16H,4,7-13H2
• InChIKey: ZLXMLCCLJVKVTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9463973
• LogD (pH = 7.4): 1.9463975
• Log P: 1.9463975
• 摩尔折射率: 101.8448 cm^3
• 极化性: 33.81023 Å^3
• 极化表面积: 63.91 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: 2.71
• LOG S: -2.88
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6