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

• ChemBase编号: 576309
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1cnccn1)NCc1cccnc1
• InChI: InChI=1S/C21H28N6O/c28-21(25-14-17-3-1-7-22-13-17)18-4-2-10-27(16-18)19-5-11-26(12-6-19)20-15-23-8-9-24-20/h1,3,7-9,13,15,18-19H,2,4-6,10-12,14,16H2,(H,25,28)
• InChIKey: IIIXJMGHXINDHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1733885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.021719
• LogD (pH = 7.4): -1.6461076
• Log P: 0.41976073
• 摩尔折射率: 109.3399 cm^3
• 极化性: 41.74442 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: 0.43
• LOG S: -1.04
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5