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

• ChemBase编号: 315058
• 分子式: C28H32N2O2
• 平均质量: 428.56588
• 单一同位素质量: 428.24637827
• SMILES: c12cc(C3(CCN(CC3)C)O)ccc2OCCN(C1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CN1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H32N2O2/c1-29-15-13-28(31,14-16-29)26-11-12-27-25(19-26)21-30(17-18-32-27)20-22-7-9-24(10-8-22)23-5-3-2-4-6-23/h2-12,19,31H,13-18,20-21H2,1H3
• InChIKey: OMDHQXCNPFOBIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6794708
• LogD (pH = 7.4): 2.7173662
• Log P: 4.14037
• 摩尔折射率: 131.0003 cm^3
• 极化性: 52.267647 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: 4.63
• LOG S: -4.78
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4