2-(1-ethylpiperidin-4-yl)-1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 364895
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CC2CCN(CC2)CC)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCOc2c(C1)cc(CO)cc2
• InChI: InChI=1S/C19H28N2O3/c1-2-20-7-5-15(6-8-20)12-19(23)21-9-10-24-18-4-3-16(14-22)11-17(18)13-21/h3-4,11,15,22H,2,5-10,12-14H2,1H3
• InChIKey: STFTXVYXPFXZAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.991088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1473815
• LogD (pH = 7.4): -0.577126
• Log P: 1.0770262
• 摩尔折射率: 95.232 cm^3
• 极化性: 36.831196 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4