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

• ChemBase编号: 390326
• 分子式: C20H36N2O4
• 平均质量: 368.51084
• 单一同位素质量: 368.26750764
• SMILES: N(C(=O)C1CCOCC1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)C1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C20H36N2O4/c1-24-14-10-21-8-4-17(5-9-21)15-22(16-19-3-2-11-26-19)20(23)18-6-12-25-13-7-18/h17-19H,2-16H2,1H3
• InChIKey: OTMBGAAQOHWBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)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): -2.4086764
• LogD (pH = 7.4): -0.7439558
• Log P: 0.69708997
• 摩尔折射率: 102.5773 cm^3
• 极化性: 40.204227 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.46
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7