N-(2-phenylethyl)-1-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 839106
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)ncn[nH]1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ncn[nH]1)NCCc1ccccc1
• InChI: InChI=1S/C22H30N6O2/c29-21(23-11-8-17-5-2-1-3-6-17)18-7-4-12-28(15-18)19-9-13-27(14-10-19)22(30)20-24-16-25-26-20/h1-3,5-6,16,18-19H,4,7-15H2,(H,23,29)(H,24,25,26)
• InChIKey: ALCKLVCREWILDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-phenylethyl)-1'-(1H-1,2,4-triazol-5-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.0479803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6549709
• LogD (pH = 7.4): -1.0584024
• Log P: -1.033258
• 摩尔折射率: 117.034 cm^3
• 极化性: 43.925205 Å^3
• 极化表面积: 94.22 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.59
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 6