1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 406952
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H29N3O3/c1-16-3-2-4-18(11-16)21-7-5-20(6-8-21)13-19(24)22-9-10-25-15-17(12-22)14-23/h2-4,11,17,23H,5-10,12-15H2,1H3
• InChIKey: VKSSVJFZMIIUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• 别名: (4-{[4-(3-methylphenyl)piperazin-1-yl]acetyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.35774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36366045
• LogD (pH = 7.4): 0.650236
• Log P: 0.70540684
• 摩尔折射率: 99.2023 cm^3
• 极化性: 37.925835 Å^3
• 极化表面积: 56.25 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: 1.3
• LOG S: -2.84
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4