1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 532587
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)nc(cnc1C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc(C)cnc1C)NCc1ccccn1
• InChI: InChI=1S/C23H32N6O/c1-17-14-25-18(2)22(27-17)28-12-8-21(9-13-28)29-11-5-6-19(16-29)23(30)26-15-20-7-3-4-10-24-20/h3-4,7,10,14,19,21H,5-6,8-9,11-13,15-16H2,1-2H3,(H,26,30)
• InChIKey: LOEWUMSHXAXEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(3,6-dimethylpyrazin-2-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.082545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6282988
• LogD (pH = 7.4): -1.310872
• Log P: 0.76397294
• 摩尔折射率: 118.0007 cm^3
• 极化性: 45.274956 Å^3
• 极化表面积: 74.25 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: 1.35
• LOG S: -2.03
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5