1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-2-(4-methylphenoxymethyl)-1H-1,3-benzodiazole

• ChemBase编号: 487629
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)C2CC(OCC2)(C)C)CC1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1nc2c(n1C1CCN(CC1)C(=O)C1CCOC(C1)(C)C)cccc2
• InChI: InChI=1S/C28H35N3O3/c1-20-8-10-23(11-9-20)33-19-26-29-24-6-4-5-7-25(24)31(26)22-12-15-30(16-13-22)27(32)21-14-17-34-28(2,3)18-21/h4-11,21-22H,12-19H2,1-3H3
• InChIKey: KYAIWDAPOBLMSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-2-(4-methylphenoxymethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-2-(4-methylphenoxymethyl)-1,3-benzodiazole
• 别名: 1-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}-2-[(4-methylphenoxy)methyl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9628906
• LogD (pH = 7.4): 4.007821
• Log P: 4.0084276
• 摩尔折射率: 132.8392 cm^3
• 极化性: 52.912506 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -6.44
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5