1-[(3-methylpyridin-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine

• ChemBase编号: 352434
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H27N3O2/c1-17-5-4-9-23-20(17)16-24-10-12-25(13-11-24)22(26)19-8-14-27-21-7-3-2-6-18(21)15-19/h2-7,9,19H,8,10-16H2,1H3
• InChIKey: BLQWFHJXCMRUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazine
• 别名: 1-[(3-methylpyridin-2-yl)methyl]-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0332327
• LogD (pH = 7.4): 2.5439126
• Log P: 2.556568
• 摩尔折射率: 105.9131 cm^3
• 极化性: 41.155975 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3