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

• ChemBase编号: 761000
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H29N3O2/c1-14-5-4-6-17-18(14)23-19(22-17)15-7-10-24(11-8-15)20(25)16-9-12-26-21(2,3)13-16/h4-6,15-16H,7-13H2,1-3H3,(H,22,23)
• InChIKey: MTQGMWOJOIQEDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.372219
• LogD (pH = 7.4): 2.720445
• Log P: 2.7276678
• 摩尔折射率: 102.2556 cm^3
• 极化性: 40.795612 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.51
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2