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

• ChemBase编号: 394850
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(N1CCC(CC1)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C24H38N4O/c1-19-6-14-28(15-7-19)24(29)21-8-16-27(17-9-21)23-10-12-26(13-11-23)18-22-5-3-4-20(2)25-22/h3-5,19,21,23H,6-18H2,1-2H3
• InChIKey: IHZRQQLBDCXBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 4-[(4-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): -2.2245774
• LogD (pH = 7.4): -0.5373074
• Log P: 1.7875237
• 摩尔折射率: 118.6523 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: -2.48
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4