1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 355332
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C1(C(=O)O)(CN(Cc2nc([nH]c2)CCCC)CCC1)CC1CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C18H29N3O2/c1-2-3-5-16-19-11-15(20-16)12-21-9-4-8-18(13-21,17(22)23)10-14-6-7-14/h11,14H,2-10,12-13H2,1H3,(H,19,20)(H,22,23)
• InChIKey: KHMHHEXAIMAAHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3920968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3641592
• LogD (pH = 7.4): 0.38031992
• Log P: 0.3940331
• 摩尔折射率: 89.9802 cm^3
• 极化性: 35.266743 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -5.55
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8