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

• ChemBase编号: 556562
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(n(CC2CC2)ccn1)C1CN(Cc2ccc(CC(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)CN1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2/c25-20(26)12-16-3-5-17(6-4-16)13-23-10-1-2-19(15-23)21-22-9-11-24(21)14-18-7-8-18/h3-6,9,11,18-19H,1-2,7-8,10,12-15H2,(H,25,26)
• InChIKey: YALQSURFKBLRKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0246124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32526088
• LogD (pH = 7.4): 0.28522348
• Log P: 0.28518593
• 摩尔折射率: 101.7847 cm^3
• 极化性: 39.2478 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.71
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7