(2-methoxyethyl)({[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})(propan-2-yl)amine

• ChemBase编号: 544233
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1nnc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C21H33N5O/c1-17(2)25(13-14-27-3)16-21-24-23-20(15-18-9-11-22-12-10-18)26(21)19-7-5-4-6-8-19/h4-8,17-18,22H,9-16H2,1-3H3
• InChIKey: ASISNYYSQQUZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: isopropyl(2-methoxyethyl){[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: N-(2-methoxyethyl)-N-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8615413
• LogD (pH = 7.4): -1.0042735
• Log P: 1.9321735
• 摩尔折射率: 121.7506 cm^3
• 极化性: 43.42564 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.55
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 9