1-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-6-azaspiro[2.5]octane

• ChemBase编号: 697773
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C2(C1)CCNCC2)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C1CC21CCNCC2
• InChI: InChI=1S/C20H28N2O3/c1-24-15-2-4-16(5-3-15)25-17-6-12-22(13-7-17)19(23)18-14-20(18)8-10-21-11-9-20/h2-5,17-18,21H,6-14H2,1H3
• InChIKey: JEFSRZMVXKJASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-6-azaspiro[2.5]octane
• 别名: 1-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0815787
• LogD (pH = 7.4): -1.3956621
• Log P: 1.1385219
• 摩尔折射率: 96.3598 cm^3
• 极化性: 38.011 Å^3
• 极化表面积: 50.8 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: 2.21
• LOG S: -3.6
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4