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

• ChemBase编号: 843882
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(C(=O)C2CCN(C3CCN(Cc4nc(ccc4)C)CC3)CC2)C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C24H38N4O/c1-19-6-5-8-22(25-19)18-26-14-11-23(12-15-26)27-16-9-21(10-17-27)24(29)28-13-4-3-7-20(28)2/h5-6,8,20-21,23H,3-4,7,9-18H2,1-2H3
• InChIKey: FDHHWDMYNQUOAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.095022
• LogD (pH = 7.4): -0.40775135
• Log P: 1.9170797
• 摩尔折射率: 118.5225 cm^3
• 极化性: 46.42555 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: 1.15
• LOG S: -2.79
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4