N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 763427
• 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)NCC1(c2cc(cc(c2)C)C)CCCC1
• Canonical SMILES: Cc1cc(C)cc(c1)C1(CCCC1)CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C23H33N5O/c1-17-10-18(2)12-20(11-17)23(7-3-4-8-23)16-25-22(29)21-15-28(27-26-21)14-19-6-5-9-24-13-19/h10-12,15,19,24H,3-9,13-14,16H2,1-2H3,(H,25,29)
• InChIKey: MIUMJFDHPJDVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(3,5-dimethylphenyl)cyclopentyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.737846
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60367423
• LogD (pH = 7.4): 1.0754062
• Log P: 3.6850708
• 摩尔折射率: 127.5166 cm^3
• 极化性: 44.310787 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 3.19
• LOG S: -4.81
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6