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

• ChemBase编号: 493733
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(ccn1)C)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H33N5O2/c1-22-12-7-20-18(22)15-23-10-5-17(6-11-23)24-9-3-4-16(14-24)19(25)21-8-13-26-2/h7,12,16-17H,3-6,8-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: OMUVHOFRJQLGOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.880764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.320273
• LogD (pH = 7.4): -2.9650872
• Log P: -0.28140274
• 摩尔折射率: 103.2206 cm^3
• 极化性: 40.02561 Å^3
• 极化表面积: 62.63 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: 0.13
• LOG S: -3.27
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7