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

• ChemBase编号: 549166
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCCC)CC1
• Canonical SMILES: CCCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H36N4O/c1-3-4-12-23-22(27)19-8-15-26(16-9-19)21-10-13-25(14-11-21)17-20-7-5-6-18(2)24-20/h5-7,19,21H,3-4,8-17H2,1-2H3,(H,23,27)
• InChIKey: UMZGXSRKRZWSEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.128973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.265269
• LogD (pH = 7.4): -0.6527374
• Log P: 1.7503614
• 摩尔折射率: 110.9386 cm^3
• 极化性: 43.470566 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.96
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5