4-[4-(3,5-difluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-methylpiperidin-4-ol

• ChemBase编号: 338871
• 分子式: C22H24F2N2O3
• 平均质量: 402.4343664
• 单一同位素质量: 402.17549908
• SMILES: N1(C(=O)c2cc(cc(c2)F)F)Cc2cc(C3(CCN(CC3)C)O)ccc2OCC1
• Canonical SMILES: CN1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H24F2N2O3/c1-25-6-4-22(28,5-7-25)17-2-3-20-16(10-17)14-26(8-9-29-20)21(27)15-11-18(23)13-19(24)12-15/h2-3,10-13,28H,4-9,14H2,1H3
• InChIKey: BMOOZLFDUCXXJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6882337
• LogD (pH = 7.4): 1.0723808
• Log P: 2.135144
• 摩尔折射率: 106.626 cm^3
• 极化性: 40.063297 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2