3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 673086
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: c1(oc(cc1)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1)Cl
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-25-17-4-2-3-16(13-17)22-20(24)8-5-15-9-11-23(12-10-15)14-18-6-7-19(21)26-18/h2-4,6-7,13,15H,5,8-12,14H2,1H3,(H,22,24)
• InChIKey: ZOUSQESJMQNNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• 别名: 3-{1-[(5-chloro-2-furyl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.785154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94503736
• LogD (pH = 7.4): 2.6878018
• Log P: 3.276856
• 摩尔折射率: 104.096 cm^3
• 极化性: 39.83178 Å^3

Provided by Chembridge

• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.07