N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1,2-oxazolidin-2-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 623152
• 分子式: C20H37N3O4
• 平均质量: 383.52548
• 单一同位素质量: 383.27840668
• SMILES: N(C(=O)CCN1OCCC1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCN1CCCO1)CC1CCCO1
• InChI: InChI=1S/C20H37N3O4/c1-25-15-12-21-9-5-18(6-10-21)16-22(17-19-4-2-13-26-19)20(24)7-11-23-8-3-14-27-23/h18-19H,2-17H2,1H3
• InChIKey: JEHFKZHUUVSQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1,2-oxazolidin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1,2-oxazolidin-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(2-isoxazolidinyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1998348
• LogD (pH = 7.4): -1.5349526
• Log P: -0.093904756
• 摩尔折射率: 105.8036 cm^3
• 极化性: 41.73312 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: 0.78
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9