N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 519990
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: n1cnn(c1)CCC(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C20H34N6O2/c1-2-24-10-3-4-18(24)14-22-19(27)6-5-17-7-11-25(12-8-17)20(28)9-13-26-16-21-15-23-26/h15-18H,2-14H2,1H3,(H,22,27)
• InChIKey: ALJFASJQGXXVKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.962844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0798442
• LogD (pH = 7.4): -1.4196792
• Log P: 0.034023054
• 摩尔折射率: 120.7909 cm^3
• 极化性: 41.908882 Å^3

Provided by Chembridge

• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.09