1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 461726
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: C(=O)(C1CN(C2CCN(C(=O)Cn3ncnc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)Cn1cncn1
• InChI: InChI=1S/C19H30N6O2/c26-18(13-25-15-20-14-21-25)22-10-5-17(6-11-22)24-9-3-4-16(12-24)19(27)23-7-1-2-8-23/h14-17H,1-13H2
• InChIKey: ZIGXPFFJUUFIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 3-(pyrrolidin-1-ylcarbonyl)-1'-(1H-1,2,4-triazol-1-ylacetyl)-1,4'-bipiperidine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.247283
• LogD (pH = 7.4): -2.9527886
• Log P: -0.8649897
• 摩尔折射率: 114.6713 cm^3
• 极化性: 39.352406 Å^3
• 极化表面积: 74.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.13
• 极化表面积: 74.57 Å^2