N-(2-methoxyethyl)-1-{1-[(3-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 751329
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H34N4O2/c1-17-5-3-9-22-20(17)16-24-12-7-19(8-13-24)25-11-4-6-18(15-25)21(26)23-10-14-27-2/h3,5,9,18-19H,4,6-8,10-16H2,1-2H3,(H,23,26)
• InChIKey: NYFRSKPANHFIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[(3-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[(3-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[(3-methylpyridin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.836509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2349868
• LogD (pH = 7.4): -1.7394909
• Log P: 0.9174456
• 摩尔折射率: 108.4042 cm^3
• 极化性: 42.311398 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 0.74
• LOG S: -1.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7