N-(adamantan-2-ylmethyl)-6-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 658172
• 分子式: C28H44N4O3
• 平均质量: 484.67396
• 单一同位素质量: 484.34134129
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CCN(CC1)C)CCCOC)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C28H44N4O3/c1-31-9-6-24(7-10-31)32(8-3-11-35-2)18-23-4-5-25(28(34)30-23)27(33)29-17-26-21-13-19-12-20(15-21)16-22(26)14-19/h4-5,19-22,24,26H,3,6-18H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: AQDMPQQFSQWYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-6-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(adamantan-2-ylmethyl)-6-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-adamantylmethyl)-6-{[(3-methoxypropyl)(1-methyl-4-piperidinyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.275082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4173431
• LogD (pH = 7.4): -0.82014585
• Log P: 0.9514025
• 摩尔折射率: 141.6231 cm^3
• 极化性: 54.33475 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.92
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 9