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

• ChemBase编号: 362790
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)c([nH]cc1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H34N4O2/c1-3-24-12-4-5-18(24)15-23-20(26)7-6-17-9-13-25(14-10-17)21(27)19-8-11-22-16(19)2/h8,11,17-18,22H,3-7,9-10,12-15H2,1-2H3,(H,23,26)
• InChIKey: MOFVEYGQBNKUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.958367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5989095
• LogD (pH = 7.4): 0.06101575
• Log P: 1.514715
• 摩尔折射率: 109.0941 cm^3
• 极化性: 41.53941 Å^3
• 极化表面积: 68.44 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: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.32
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 7