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

• ChemBase编号: 749879
• 分子式: C20H32ClN3O2
• 平均质量: 381.93998
• 单一同位素质量: 381.21830496
• SMILES: c1(oc(cc1)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1)Cl
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C20H32ClN3O2/c1-2-24-11-3-4-17(24)14-22-20(25)8-5-16-9-12-23(13-10-16)15-18-6-7-19(21)26-18/h6-7,16-17H,2-5,8-15H2,1H3,(H,22,25)
• InChIKey: OVINNXCUSYBSPL-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-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-{1-[(5-chloro-2-furyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.758192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.187467
• LogD (pH = 7.4): 0.21522267
• Log P: 2.2579758
• 摩尔折射率: 106.0533 cm^3
• 极化性: 41.414806 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.97
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 8