1-{3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 495005
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C20H28N2O4/c1-15(23)22-11-5-6-16(14-22)20(24)21-12-9-17(10-13-21)26-19-8-4-3-7-18(19)25-2/h3-4,7-8,16-17H,5-6,9-14H2,1-2H3
• InChIKey: QHFLLPCTSGKXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-3-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7810307
• LogD (pH = 7.4): 0.78103137
• Log P: 0.78103137
• 摩尔折射率: 98.5502 cm^3
• 极化性: 38.44023 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.79
• LOG S: -3.36
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4