[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]diphenylmethanol

• ChemBase编号: 737392
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1c(c[nH]c1)CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C22H25N3O/c26-22(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20-11-13-25(14-12-20)16-21-15-23-17-24-21/h1-10,15,17,20,26H,11-14,16H2,(H,23,24)
• InChIKey: VAMXLZHMUGUXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]diphenylmethanol
• IUPAC传统名: [1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]diphenylmethanol
• 别名: [1-(1H-imidazol-4-ylmethyl)-4-piperidinyl](diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.7356615
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.227949
• LogD (pH = 7.4): 2.6596723
• Log P: 2.9500673
• 摩尔折射率: 104.5616 cm^3
• 极化性: 40.655132 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.01
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5