1-({4-[(2,4,5-trimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol

• ChemBase编号: 362067
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: c12CN(Cc3cc(c(cc3C)C)C)CCOc1ccc(c2)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C25H34N2O2/c1-18-12-20(3)22(13-19(18)2)16-27-10-11-29-25-5-4-21(14-23(25)17-27)15-26-8-6-24(28)7-9-26/h4-5,12-14,24,28H,6-11,15-17H2,1-3H3
• InChIKey: UANUOONSEJWLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(2,4,5-trimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({4-[(2,4,5-trimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidin-4-ol
• 别名: 1-{[4-(2,4,5-trimethylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6122739
• LogD (pH = 7.4): 2.7799032
• Log P: 4.10964
• 摩尔折射率: 121.0981 cm^3
• 极化性: 46.539787 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -3.54
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4