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

• ChemBase编号: 704030
• 分子式: C21H38N6O2
• 平均质量: 406.56542
• 单一同位素质量: 406.30562449
• SMILES: n1cnn(c1)CCC(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCn1cncn1)CC1CCCN1CC
• InChI: InChI=1S/C21H38N6O2/c1-3-25-9-4-5-20(25)16-26(21(28)8-12-27-18-22-17-23-27)15-19-6-10-24(11-7-19)13-14-29-2/h17-20H,3-16H2,1-2H3
• InChIKey: VZMQDFPKKDSVAK-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}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.828484
• LogD (pH = 7.4): -2.4809968
• Log P: 0.35144016
• 摩尔折射率: 127.8266 cm^3
• 极化性: 44.74698 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.84
• LOG S: 0.15
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 9