[5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-2-yl]methanol

• ChemBase编号: 711030
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)CO)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-21(16-6-3-2-4-7-16)10-5-11-24(14-21)20(26)15-8-9-17-18(12-15)23-19(13-25)22-17/h2-4,6-9,12,25H,5,10-11,13-14H2,1H3,(H,22,23)
• InChIKey: VEGDSOAXLRIIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-2-yl]methanol
• IUPAC传统名: [5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1H-1,3-benzodiazol-2-yl]methanol
• 别名: {5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-1H-benzimidazol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 10.69338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.578949
• LogD (pH = 7.4): 2.590116
• Log P: 2.590457
• 摩尔折射率: 101.0899 cm^3
• 极化性: 39.86112 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.88
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3