N-(2-methoxyethyl)-1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 446970
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C19H31N5O2/c1-15-5-6-18(22-21-15)23-11-7-17(8-12-23)24-10-3-4-16(14-24)19(25)20-9-13-26-2/h5-6,16-17H,3-4,7-14H2,1-2H3,(H,20,25)
• InChIKey: GRWSUNVPGWOGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(6-methylpyridazin-3-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.556846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1792088
• LogD (pH = 7.4): -1.8923467
• Log P: 0.23525716
• 摩尔折射率: 104.5394 cm^3
• 极化性: 39.209156 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 0.2
• LOG S: -3.32
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6