N-cyclopropyl-1-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 455085
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)Cn1ncnc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cn1cncn1)NC1CC1
• InChI: InChI=1S/C18H28N6O2/c25-17(11-24-13-19-12-20-24)22-8-5-16(6-9-22)23-7-1-2-14(10-23)18(26)21-15-3-4-15/h12-16H,1-11H2,(H,21,26)
• InChIKey: DNKFCAXSAJSHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(1H-1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[2-(1,2,4-triazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(1H-1,2,4-triazol-1-ylacetyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.400029
• LogD (pH = 7.4): -3.0739987
• Log P: -1.0288987
• 摩尔折射率: 109.4448 cm^3
• 极化性: 37.518116 Å^3
• 极化表面积: 83.36 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: -0.98
• LOG S: -2.3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5