N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}oxane-4-carboxamide

• ChemBase编号: 391693
• 分子式: C22H41N3O3
• 平均质量: 395.57924
• 单一同位素质量: 395.31479219
• SMILES: N(C(=O)C1CCOCC1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1CCOCC1)CC1CCCN1CC
• InChI: InChI=1S/C22H41N3O3/c1-3-24-10-4-5-21(24)18-25(22(26)20-8-14-28-15-9-20)17-19-6-11-23(12-7-19)13-16-27-2/h19-21H,3-18H2,1-2H3
• InChIKey: PJALIRLIIVAHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}oxane-4-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}oxane-4-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.009062
• LogD (pH = 7.4): -1.6379313
• Log P: 1.1195179
• 摩尔折射率: 114.3015 cm^3
• 极化性: 44.708385 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: 0.65
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7