2,2-dimethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 390872
• 分子式: C26H42N4O2
• 平均质量: 442.63728
• 单一同位素质量: 442.3307766
• SMILES: N(C(=O)C1CC(OCC1)(C)C)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)C1CCOC(C1)(C)C)Cc1ccncc1
• InChI: InChI=1S/C26H42N4O2/c1-26(2)18-23(10-17-32-26)25(31)30(19-21-4-11-27-12-5-21)20-22-6-15-29(16-7-22)24-8-13-28(3)14-9-24/h4-5,11-12,22-24H,6-10,13-20H2,1-3H3
• InChIKey: HQLSGBHKCGIMKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: 2,2-dimethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
• 别名: 2,2-dimethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6381383
• LogD (pH = 7.4): -1.2037109
• Log P: 1.556235
• 摩尔折射率: 130.2429 cm^3
• 极化性: 50.870052 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.89
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6