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

• ChemBase编号: 587093
• 分子式: C21H39N3O4
• 平均质量: 397.55206
• 单一同位素质量: 397.29405674
• SMILES: N(C(=O)CCN1OCCCC1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCN1CCCCO1)CC1CCCO1
• InChI: InChI=1S/C21H39N3O4/c1-26-16-13-22-10-6-19(7-11-22)17-23(18-20-5-4-14-27-20)21(25)8-12-24-9-2-3-15-28-24/h19-20H,2-18H2,1H3
• InChIKey: PWFAIOOWORCTSP-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-oxazinan-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1,2-oxazinan-2-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(1,2-oxazinan-2-yl)-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): -2.6829293
• LogD (pH = 7.4): -1.0175956
• Log P: 0.42345792
• 摩尔折射率: 110.4482 cm^3
• 极化性: 43.570877 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: 2.24
• LOG S: 0.17
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9