2-methyl-6-({4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 820096
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(N1CCCCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H36N4O/c1-19-6-5-7-21(24-19)18-25-14-10-22(11-15-25)26-16-8-20(9-17-26)23(28)27-12-3-2-4-13-27/h5-7,20,22H,2-4,8-18H2,1H3
• InChIKey: DWKLZVGXMLNXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-4-(1-piperidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5115967
• LogD (pH = 7.4): -0.82432646
• Log P: 1.5005046
• 摩尔折射率: 114.1037 cm^3
• 极化性: 44.581512 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.98
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4