N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 528988
• 分子式: C22H40N6O2
• 平均质量: 420.592
• 单一同位素质量: 420.32127455
• SMILES: n1cnn(c1)CCCC(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCCn1cncn1)CC1CCCN1CC
• InChI: InChI=1S/C22H40N6O2/c1-3-26-10-4-6-21(26)17-27(22(29)7-5-11-28-19-23-18-24-28)16-20-8-12-25(13-9-20)14-15-30-2/h18-21H,3-17H2,1-2H3
• InChIKey: QIEHICOYSLJOML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.5398254
• LogD (pH = 7.4): -2.192336
• Log P: 0.6401014
• 摩尔折射率: 132.5816 cm^3
• 极化性: 46.586357 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -0.32
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 10