N-(2-methoxyethyl)-1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 326395
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C20H32N4O3/c1-22-10-4-6-18(22)20(26)23-12-7-17(8-13-23)24-11-3-5-16(15-24)19(25)21-9-14-27-2/h4,6,10,16-17H,3,5,7-9,11-15H2,1-2H3,(H,21,25)
• InChIKey: PMZPDCOTXPFLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.688163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2749538
• LogD (pH = 7.4): -2.0226471
• Log P: 0.12038172
• 摩尔折射率: 105.9042 cm^3
• 极化性: 40.403248 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.47
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6