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

• ChemBase编号: 746446
• 分子式: C20H30F3N3O
• 平均质量: 385.4669096
• 单一同位素质量: 385.23409726
• SMILES: C(c1ccc(CN2CCC(CCC(=O)NCCN(C)C)CC2)cc1)(F)(F)F
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H30F3N3O/c1-25(2)14-11-24-19(27)8-5-16-9-12-26(13-10-16)15-17-3-6-18(7-4-17)20(21,22)23/h3-4,6-7,16H,5,8-15H2,1-2H3,(H,24,27)
• InChIKey: NGTZEPLJRSPYTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.069653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1865623
• LogD (pH = 7.4): 0.1234789
• Log P: 2.9341497
• 摩尔折射率: 102.8704 cm^3
• 极化性: 38.76824 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: 3.44
• LOG S: -3.22
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7