N-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenyl]acetamide

• ChemBase编号: 498414
• 分子式: C25H32F3N3O
• 平均质量: 447.5362896
• 单一同位素质量: 447.24974732
• SMILES: C(c1cc(CCN2CC(CN(Cc3ccc(NC(=O)C)cc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)NC(=O)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H32F3N3O/c1-19(32)29-24-10-8-21(9-11-24)16-30(2)17-22-6-4-13-31(18-22)14-12-20-5-3-7-23(15-20)25(26,27)28/h3,5,7-11,15,22H,4,6,12-14,16-18H2,1-2H3,(H,29,32)
• InChIKey: GNEYUFAQVQXLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amino}methyl)phenyl]acetamide
• 别名: N-[4-({methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0069209
• LogD (pH = 7.4): 1.6639136
• Log P: 4.5722995
• 摩尔折射率: 124.9753 cm^3
• 极化性: 46.383343 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.28
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8