N-(3-methoxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 749231
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCCOC)CC1
• Canonical SMILES: COCCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H36N4O2/c1-18-5-3-6-20(24-18)17-25-12-9-21(10-13-25)26-14-7-19(8-15-26)22(27)23-11-4-16-28-2/h3,5-6,19,21H,4,7-17H2,1-2H3,(H,23,27)
• InChIKey: BHLNGFDXUBYDJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(3-methoxypropyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.979639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5761838
• LogD (pH = 7.4): -1.9636521
• Log P: 0.43944666
• 摩尔折射率: 112.9739 cm^3
• 极化性: 44.15363 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.25
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7