3-[(4-{3-[4-(2-methoxyethyl)piperidine-1-carbonyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 864960
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)CCOC
• Canonical SMILES: COCCC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H40N4O2/c1-31-17-10-21-6-15-28(16-7-21)25(30)23-5-3-12-29(20-23)24-8-13-27(14-9-24)19-22-4-2-11-26-18-22/h2,4,11,18,21,23-24H,3,5-10,12-17,19-20H2,1H3
• InChIKey: CLPIBQDTRJRLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{3-[4-(2-methoxyethyl)piperidine-1-carbonyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(4-{3-[4-(2-methoxyethyl)piperidine-1-carbonyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-{[4-(2-methoxyethyl)piperidin-1-yl]carbonyl}-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2196655
• LogD (pH = 7.4): -1.2930077
• Log P: 1.3816057
• 摩尔折射率: 125.7099 cm^3
• 极化性: 49.027344 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 1.56
• LOG S: -2.36
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7