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

• ChemBase编号: 318479
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: C(=O)(NC1CC(OCC1)(C)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H40N4O2/c1-19-5-4-6-22(26-19)18-28-12-9-23(10-13-28)29-14-7-20(8-15-29)24(30)27-21-11-16-31-25(2,3)17-21/h4-6,20-21,23H,7-18H2,1-3H3,(H,27,30)
• InChIKey: UCVWAHGQITVLGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8572645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9308305
• LogD (pH = 7.4): -1.3182985
• Log P: 1.0848002
• 摩尔折射率: 124.5975 cm^3
• 极化性: 48.951164 Å^3
• 极化表面积: 57.7 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: 0.41
• LOG S: -3.39
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5