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

• ChemBase编号: 685210
• 分子式: C24H41N5O
• 平均质量: 415.61524
• 单一同位素质量: 415.33111096
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCN(CC)CC)CC1
• Canonical SMILES: CCN(CCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)CC
• InChI: InChI=1S/C24H41N5O/c1-4-27(5-2)18-13-25-24(30)21-9-16-29(17-10-21)23-11-14-28(15-12-23)19-22-8-6-7-20(3)26-22/h6-8,21,23H,4-5,9-19H2,1-3H3,(H,25,30)
• InChIKey: YPBYZDLKIZFBPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.120838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.0785704
• LogD (pH = 7.4): -2.8929346
• Log P: 1.1587229
• 摩尔折射率: 124.5813 cm^3
• 极化性: 48.683746 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.78
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6