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

• ChemBase编号: 697761
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(ccn1)C(C)C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)22-10-8-20-18(22)13-21-9-4-7-17(12-21)15-5-3-6-16(11-15)19(23)24/h3,5-6,8,10-11,14,17H,4,7,9,12-13H2,1-2H3,(H,23,24)
• InChIKey: YEWKTIMTHWJWEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.500004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24476202
• LogD (pH = 7.4): 0.17846523
• Log P: 0.24927433
• 摩尔折射率: 94.9114 cm^3
• 极化性: 36.268063 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5