3-({1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase编号: 399895
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1nn(cn1)CCCC(=O)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1cccc(c1)C(=O)O)CCCn1cnnn1
• InChI: InChI=1S/C18H23N5O3/c24-17(5-2-8-23-13-19-20-21-23)22-9-6-14(7-10-22)11-15-3-1-4-16(12-15)18(25)26/h1,3-4,12-14H,2,5-11H2,(H,25,26)
• InChIKey: UXQJSQAPCCTYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]piperidin-4-yl}methyl)benzoic acid
• 别名: 3-({1-[4-(1H-tetrazol-1-yl)butanoyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07276949
• LogD (pH = 7.4): -1.7477461
• Log P: 1.3701192
• 摩尔折射率: 109.332 cm^3
• 极化性: 36.189026 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7