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

• ChemBase编号: 675573
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H38N4O2/c1-30-19-21-6-15-27(16-7-21)24(29)22-3-2-12-28(18-22)23-8-13-26(14-9-23)17-20-4-10-25-11-5-20/h4-5,10-11,21-23H,2-3,6-9,12-19H2,1H3
• InChIKey: HGEIOOHRWUTGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 4-[(4-{3-[4-(methoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-{[4-(methoxymethyl)piperidin-1-yl]carbonyl}-1'-(pyridin-4-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): -3.6758928
• LogD (pH = 7.4): -1.6881541
• Log P: 1.0149908
• 摩尔折射率: 121.0319 cm^3
• 极化性: 47.18434 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.09
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6