1-(cyclohexylmethyl)-N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 760376
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(CC1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)CN(C(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-3-23-11-7-10-17(13-23)12-22(2)19(25)18-15-24(21-20-18)14-16-8-5-4-6-9-16/h15-17H,3-14H2,1-2H3
• InChIKey: UBQHFJQJTXHCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[(1-ethyl-3-piperidinyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5190054
• LogD (pH = 7.4): 1.0525777
• Log P: 2.7041276
• 摩尔折射率: 112.4821 cm^3
• 极化性: 38.558388 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -2.62
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5