4-{4-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol

• ChemBase编号: 400352
• 分子式: C22H26ClFN2O2
• 平均质量: 404.9054432
• 单一同位素质量: 404.16668398
• SMILES: c1(CN2Cc3cc(C4(CCN(CC4)C)O)ccc3OCC2)c(F)cccc1Cl
• Canonical SMILES: CN1CCC(CC1)(O)c1ccc2c(c1)CN(CCO2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C22H26ClFN2O2/c1-25-9-7-22(27,8-10-25)17-5-6-21-16(13-17)14-26(11-12-28-21)15-18-19(23)3-2-4-20(18)24/h2-6,13,27H,7-12,14-15H2,1H3
• InChIKey: HLSOIWQHTWSTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol
• IUPAC传统名: 4-{4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-methylpiperidin-4-ol
• 别名: 4-[4-(2-chloro-6-fluorobenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-methyl-4-piperidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.56
• 极化表面积: 35.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.987491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10582576
• LogD (pH = 7.4): 2.1640382
• Log P: 3.2398913
• 摩尔折射率: 110.8853 cm^3
• 极化性: 42.74691 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3