2,2-dimethyl-1-{4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 643351
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)C(C)(C)C)CC1)COc1ccccc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C24H29N3O2/c1-24(2,3)23(28)26-15-13-18(14-16-26)27-21-12-8-7-11-20(21)25-22(27)17-29-19-9-5-4-6-10-19/h4-12,18H,13-17H2,1-3H3
• InChIKey: NUSKRHCTYKDOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{4-[2-(phenoxymethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[1-(2,2-dimethylpropanoyl)-4-piperidinyl]-2-(phenoxymethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1308494
• LogD (pH = 7.4): 4.175779
• Log P: 4.1763854
• 摩尔折射率: 113.6927 cm^3
• 极化性: 45.67571 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.96
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5