3-({1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}methyl)benzoic acid

• ChemBase编号: 786655
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1nn(c(n1)C)CCCN1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(CC1)CCCn1nnnc1C
• InChI: InChI=1S/C18H25N5O2/c1-14-19-20-21-23(14)9-3-8-22-10-6-15(7-11-22)12-16-4-2-5-17(13-16)18(24)25/h2,4-5,13,15H,3,6-12H2,1H3,(H,24,25)
• InChIKey: GHMOSDLQHOLHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}methyl)benzoic acid
• 别名: 3-({1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9748092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.81271636
• LogD (pH = 7.4): -0.80572605
• Log P: -0.8038281
• 摩尔折射率: 109.5026 cm^3
• 极化性: 36.304314 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: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.78
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7