1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 564242
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCOc2c(C1)cccc2)Cc1ccccc1C
• InChI: InChI=1S/C25H32N2O3/c1-20-7-2-3-8-21(20)15-25(19-28)11-6-12-27(18-25)24(29)17-26-13-14-30-23-10-5-4-9-22(23)16-26/h2-5,7-10,28H,6,11-19H2,1H3
• InChIKey: TUSACROTWKIGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]ethanone
• 别名: [1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0990024
• LogD (pH = 7.4): 3.0604084
• Log P: 3.108202
• 摩尔折射率: 119.3187 cm^3
• 极化性: 46.35874 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: 3.29
• LOG S: -3.02
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5