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

• ChemBase编号: 724124
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C19H32N6O2/c26-18(17-14-25(23-22-17)13-16-4-3-7-20-12-16)21-15-19(5-1-2-6-19)24-8-10-27-11-9-24/h14,16,20H,1-13,15H2,(H,21,26)
• InChIKey: AJILMGNGZFXPLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8573792
• LogD (pH = 7.4): -2.154348
• Log P: 0.55358356
• 摩尔折射率: 115.1935 cm^3
• 极化性: 40.072643 Å^3
• 极化表面积: 84.31 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: 6
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.56
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6