1-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase编号: 362167
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCCCC1)CC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-16-6-5-7-18(14-16)25-17-9-12-21(13-10-17)20(24)15-22-11-4-2-3-8-19(22)23/h5-7,14,17H,2-4,8-13,15H2,1H3
• InChIKey: DREXBAWFUXHWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}azepan-2-one
• IUPAC传统名: 1-{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}azepan-2-one
• 别名: 1-{2-[4-(3-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-2-azepanone

理论计算性质

JChem

• Acid pKa: 19.477457
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8172295
• LogD (pH = 7.4): 1.8172295
• Log P: 1.8172295
• 摩尔折射率: 97.0822 cm^3
• 极化性: 37.672173 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4