3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 317229
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)ccc(c3)C)CCC(C(c2ccccc2)O)CC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCC(CC2)C(c2ccccc2)O)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C26H34N2O3/c1-19-8-9-24-23(16-19)18-27(17-20(2)31-24)13-12-25(29)28-14-10-22(11-15-28)26(30)21-6-4-3-5-7-21/h3-9,16,20,22,26,30H,10-15,17-18H2,1-2H3
• InChIKey: XPTRGIZHCYWHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{4-[hydroxy(phenyl)methyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]-4-piperidinyl}(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.222543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6378426
• LogD (pH = 7.4): 2.4023151
• Log P: 3.433749
• 摩尔折射率: 123.7796 cm^3
• 极化性: 48.19715 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: 3.73
• LOG S: -5.06
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5