1-{4-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 325475
• 分子式: C30H34N2O3
• 平均质量: 470.60256
• 单一同位素质量: 470.25694296
• SMILES: N1(Cc2cc(C(C(c3ccccc3)c3ccccc3)O)ccc2OCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C30H34N2O3/c1-22(33)31-16-14-27(15-17-31)32-18-19-35-28-13-12-25(20-26(28)21-32)30(34)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,20,27,29-30,34H,14-19,21H2,1H3
• InChIKey: IKNCOUUKIMYWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[7-(1-hydroxy-2,2-diphenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[7-(1-hydroxy-2,2-diphenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidin-1-yl}ethanone
• 别名: 1-[4-(1-acetyl-4-piperidinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol

理论计算性质

JChem

• Acid pKa: 14.013147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6884702
• LogD (pH = 7.4): 3.3101323
• Log P: 3.6434753
• 摩尔折射率: 139.2375 cm^3
• 极化性: 54.115494 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.61
• LOG S: -4.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5