N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 443748
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)c(occ1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H33N3O3/c1-3-23-11-4-5-18(23)15-22-20(25)7-6-17-8-12-24(13-9-17)21(26)19-10-14-27-16(19)2/h10,14,17-18H,3-9,11-13,15H2,1-2H3,(H,22,25)
• InChIKey: SMWVETDTOJLTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(2-methyl-3-furoyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.566575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.538548
• LogD (pH = 7.4): 0.1213772
• Log P: 1.5750763
• 摩尔折射率: 106.8487 cm^3
• 极化性: 40.707455 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.98
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6