4-(cyclopropylmethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine-4-carboxylic acid

• ChemBase编号: 382992
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(C(=O)O)(CC2CC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nnnn1c1ccccc1)CC1CC1
• InChI: InChI=1S/C17H21N5O2/c23-15(24)17(12-13-6-7-13)8-10-21(11-9-17)16-18-19-20-22(16)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,23,24)
• InChIKey: ARZUMPNVTWIMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidine-4-carboxylic acid
• 别名: 4-(cyclopropylmethyl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.015592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6499939
• LogD (pH = 7.4): -0.0055434844
• Log P: 3.1445196
• 摩尔折射率: 91.7261 cm^3
• 极化性: 34.277416 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: 2.38
• LOG S: -3.23
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5