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

• ChemBase编号: 315074
• 分子式: C20H36F3N3O2
• 平均质量: 407.5139496
• 单一同位素质量: 407.27596207
• SMILES: N(C(=O)CCC(F)(F)F)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCC(F)(F)F)CC1CCCN1CC
• InChI: InChI=1S/C20H36F3N3O2/c1-3-25-10-4-5-18(25)16-26(19(27)6-9-20(21,22)23)15-17-7-11-24(12-8-17)13-14-28-2/h17-18H,3-16H2,1-2H3
• InChIKey: NGWFSXRHDUXMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4,4,4-trifluoro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}butanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4,4,4-trifluoro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}butanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-4,4,4-trifluoro-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.145903
• LogD (pH = 7.4): -0.7986561
• Log P: 2.0337782
• 摩尔折射率: 105.562 cm^3
• 极化性: 40.274944 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -1.44
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8