{5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase编号: 713784
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(Oc3c(C)cccc3)CC1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H23N3O3/c1-14-4-2-3-5-19(14)27-16-8-10-24(11-9-16)21(26)15-6-7-17-18(12-15)23-20(13-25)22-17/h2-7,12,16,25H,8-11,13H2,1H3,(H,22,23)
• InChIKey: PZLGVRYHODSPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC传统名: {5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}methanol
• 别名: (5-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 10.693711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0174258
• LogD (pH = 7.4): 2.028605
• Log P: 2.0289457
• 摩尔折射率: 103.0086 cm^3
• 极化性: 40.451557 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.18
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4