N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 582004
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)nonc1C
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C19H31N5O3/c1-3-23-10-4-5-16(23)13-20-17(25)7-6-15-8-11-24(12-9-15)19(26)18-14(2)21-27-22-18/h15-16H,3-13H2,1-2H3,(H,20,25)
• InChIKey: YUXNLIKVLPHAOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.403124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7722888
• LogD (pH = 7.4): -1.1123638
• Log P: 0.34133527
• 摩尔折射率: 103.7757 cm^3
• 极化性: 39.009434 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.4
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6