1-(1-cyclopentylpiperidine-3-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 722671
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(C(=O)N2CCN(C(=O)C3CN(C4CCCC4)CCC3)CC2)nc[nH]n1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H28N6O2/c25-17(14-4-3-7-24(12-14)15-5-1-2-6-15)22-8-10-23(11-9-22)18(26)16-19-13-20-21-16/h13-15H,1-12H2,(H,19,20,21)
• InChIKey: WOTASNFDUAOBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentylpiperidine-3-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(1-cyclopentylpiperidine-3-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(1-cyclopentyl-3-piperidinyl)carbonyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.219721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0333214
• LogD (pH = 7.4): -2.0049636
• Log P: -1.2197368
• 摩尔折射率: 99.759 cm^3
• 极化性: 37.322624 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.03
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 3