2-(phenoxymethyl)-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 644302
• 分子式: C29H27N5O2
• 平均质量: 477.55698
• 单一同位素质量: 477.21647513
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(n2c(nc3c2cccc3)COc2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C29H27N5O2/c35-29(26-19-25(31-32-26)21-9-3-1-4-10-21)33-17-15-22(16-18-33)34-27-14-8-7-13-24(27)30-28(34)20-36-23-11-5-2-6-12-23/h1-14,19,22H,15-18,20H2,(H,31,32)
• InChIKey: UEVFLTGWWFZKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenoxymethyl)-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-(phenoxymethyl)-1-[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-(phenoxymethyl)-1-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.376978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.442674
• LogD (pH = 7.4): 4.483234
• Log P: 4.488284
• 摩尔折射率: 138.9899 cm^3
• 极化性: 55.47456 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -7.97
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6