N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propanamide

• ChemBase编号: 789125
• 分子式: C19H34F3N3O
• 平均质量: 377.4879696
• 单一同位素质量: 377.26539738
• SMILES: C(F)(F)(F)CCCN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)CCCC(F)(F)F
• InChI: InChI=1S/C19H34F3N3O/c1-2-25-12-3-5-17(25)15-23-18(26)7-6-16-8-13-24(14-9-16)11-4-10-19(20,21)22/h16-17H,2-15H2,1H3,(H,23,26)
• InChIKey: WVJYPGPJOSLSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(4,4,4-trifluorobutyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.185253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6404188
• LogD (pH = 7.4): -0.38171023
• Log P: 2.6682613
• 摩尔折射率: 98.9008 cm^3
• 极化性: 37.7077 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7