1-[1-(1-aminocyclopentanecarbonyl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 373519
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2(N)CCCC2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)C1(N)CCCC1)CC
• InChI: InChI=1S/C18H30N6O2/c1-3-22(4-2)16(25)15-13-24(21-20-15)14-7-11-23(12-8-14)17(26)18(19)9-5-6-10-18/h13-14H,3-12,19H2,1-2H3
• InChIKey: JKPWOYPZYRYWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-aminocyclopentanecarbonyl)piperidin-4-yl]-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(1-aminocyclopentanecarbonyl)piperidin-4-yl]-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(1-aminocyclopentyl)carbonyl]piperidin-4-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4950252
• LogD (pH = 7.4): -1.024415
• Log P: 0.33010834
• 摩尔折射率: 110.8504 cm^3
• 极化性: 38.04108 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.4
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5