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

• ChemBase编号: 499385
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(oc(cc1)CO)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C21H35N3O3/c1-2-24-11-3-4-18(24)14-22-21(26)8-5-17-9-12-23(13-10-17)15-19-6-7-20(16-25)27-19/h6-7,17-18,25H,2-5,8-16H2,1H3,(H,22,26)
• InChIKey: IQUGGQPTNVHIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.722074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9059753
• LogD (pH = 7.4): -1.496626
• Log P: 1.0915718
• 摩尔折射率: 107.9408 cm^3
• 极化性: 41.916504 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -1.85
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 8