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

• ChemBase编号: 582179
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCC(OC)(C)C)CC1
• Canonical SMILES: COC(CNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)(C)C
• InChI: InChI=1S/C23H38N4O2/c1-18-6-5-7-20(25-18)16-26-12-10-21(11-13-26)27-14-8-19(9-15-27)22(28)24-17-23(2,3)29-4/h5-7,19,21H,8-17H2,1-4H3,(H,24,28)
• InChIKey: CUFZEZNJNAWKBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.909341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.938992
• LogD (pH = 7.4): -1.3264601
• Log P: 1.0766386
• 摩尔折射率: 117.1655 cm^3
• 极化性: 45.99618 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.75
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6