N-cyclohexyl-N-[(3-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 357014
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1cc(ccc1)C)C1CCCCC1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1nnn(c1)CC1CCCNC1)C1CCCCC1
• InChI: InChI=1S/C23H33N5O/c1-18-7-5-8-19(13-18)16-28(21-10-3-2-4-11-21)23(29)22-17-27(26-25-22)15-20-9-6-12-24-14-20/h5,7-8,13,17,20-21,24H,2-4,6,9-12,14-16H2,1H3
• InChIKey: HIWXRNAZWJLJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(3-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[(3-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclohexyl-N-(3-methylbenzyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6561167
• LogD (pH = 7.4): 1.1269225
• Log P: 3.8871534
• 摩尔折射率: 127.3618 cm^3
• 极化性: 44.387035 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6