4,4,4-trifluoro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)butanamide

• ChemBase编号: 682008
• 分子式: C18H31F3N2O3
• 平均质量: 380.4455496
• 单一同位素质量: 380.22867752
• SMILES: N(C(=O)CCC(F)(F)F)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCC(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C18H31F3N2O3/c1-25-12-10-22-8-5-15(6-9-22)13-23(14-16-3-2-11-26-16)17(24)4-7-18(19,20)21/h15-16H,2-14H2,1H3
• InChIKey: KKNQVBLXTQQLIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4944141
• LogD (pH = 7.4): 0.17030449
• Log P: 1.6113503
• 摩尔折射率: 93.8378 cm^3
• 极化性: 35.85482 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.02
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8