4-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 644283
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(n(CC2CC2)ccn1)C1CN(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H25N3O2/c24-20(25)17-7-5-15(6-8-17)12-22-10-1-2-18(14-22)19-21-9-11-23(19)13-16-3-4-16/h5-9,11,16,18H,1-4,10,12-14H2,(H,24,25)
• InChIKey: IZAATLZPUOHMEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.685062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30096737
• LogD (pH = 7.4): 0.30202946
• Log P: 0.3030059
• 摩尔折射率: 97.7333 cm^3
• 极化性: 37.380215 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.87
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6