3-phenoxy-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 434689
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCOc2ccccc2)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCCC1)CCOc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c23-20(10-15-25-18-8-3-1-4-9-18)22-13-7-14-24-19(17-22)16-21-11-5-2-6-12-21/h1,3-4,8-9,19H,2,5-7,10-17H2
• InChIKey: YSNTXCAKKJLITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-phenoxy-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-(3-phenoxypropanoyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.97217584
• LogD (pH = 7.4): 0.7703234
• Log P: 1.9412171
• 摩尔折射率: 98.692 cm^3
• 极化性: 38.756207 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.32
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6