3-(cyclopropylmethyl)-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 637963
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C1(C(=O)O)(CN(Cc2ccc(c3nn[nH]n3)cc2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1ccc(cc1)c1n[nH]nn1)CC1CC1
• InChI: InChI=1S/C18H23N5O2/c24-17(25)18(10-13-2-3-13)8-1-9-23(12-18)11-14-4-6-15(7-5-14)16-19-21-22-20-16/h4-7,13H,1-3,8-12H2,(H,24,25)(H,19,20,21,22)
• InChIKey: QMOHQEYNHJQUFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7205048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41759074
• LogD (pH = 7.4): 0.15402548
• Log P: 0.41112694
• 摩尔折射率: 106.6402 cm^3
• 极化性: 36.498055 Å^3
• 极化表面积: 95.0 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: 6
• 质子供体: 2
• Log P: 2.71
• LOG S: -6.07
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6