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

• ChemBase编号: 347590
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C1(C(=O)O)(CN(CCCn2nnnc2C)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)CCCn1nnnc1C)CC1CC1
• InChI: InChI=1S/C15H25N5O2/c1-12-16-17-18-20(12)9-3-8-19-7-2-6-15(11-19,14(21)22)10-13-4-5-13/h13H,2-11H2,1H3,(H,21,22)
• InChIKey: IALOZSIDILEMSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.201492
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6807235
• LogD (pH = 7.4): -1.6796424
• Log P: -1.6792476
• 摩尔折射率: 95.5371 cm^3
• 极化性: 31.645798 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: 1.24
• LOG S: -4.57
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7