4-[(4-{[(2-hydroxyethyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)methyl]-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 348908
• 分子式: C16H30N6O2
• 平均质量: 338.4484
• 单一同位素质量: 338.24302423
• SMILES: n1nc(cn1CC1CCN(C(=O)NC(C)C)CC1)CN(CCO)C
• Canonical SMILES: OCCN(Cc1nnn(c1)CC1CCN(CC1)C(=O)NC(C)C)C
• InChI: InChI=1S/C16H30N6O2/c1-13(2)17-16(24)21-6-4-14(5-7-21)10-22-12-15(18-19-22)11-20(3)8-9-23/h12-14,23H,4-11H2,1-3H3,(H,17,24)
• InChIKey: DFBNECFOWNHFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{[(2-hydroxyethyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)methyl]-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-{[(2-hydroxyethyl)(methyl)amino]methyl}-1,2,3-triazol-1-yl)methyl]-N-isopropylpiperidine-1-carboxamide
• 别名: 4-[(4-{[(2-hydroxyethyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)methyl]-N-isopropylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4777658
• LogD (pH = 7.4): -0.34540015
• Log P: -0.26918858
• 摩尔折射率: 104.9123 cm^3
• 极化性: 35.753326 Å^3
• 极化表面积: 86.52 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: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.59
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 7