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

• ChemBase编号: 526841
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1nn(cn1)CCCC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCCn1cnnn1)Cc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c24-17(13-15-5-2-1-3-6-15)16-8-11-22(12-9-16)18(25)7-4-10-23-14-19-20-21-23/h1-3,5-6,14,16-17,24H,4,7-13H2
• InChIKey: FAVPCHNOZSHXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 2-phenyl-1-{1-[4-(1H-tetrazol-1-yl)butanoyl]-4-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8483399
• LogD (pH = 7.4): 0.8483402
• Log P: 0.8483402
• 摩尔折射率: 108.2693 cm^3
• 极化性: 36.28431 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.7
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7