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

• ChemBase编号: 382803
• 分子式: C18H26F3N3O
• 平均质量: 357.4137496
• 单一同位素质量: 357.20279713
• SMILES: C(c1cc(CCN2CC(CN(CC(=O)N)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(CC(=O)N)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H26F3N3O/c1-23(13-17(22)25)11-15-5-3-8-24(12-15)9-7-14-4-2-6-16(10-14)18(19,20)21/h2,4,6,10,15H,3,5,7-9,11-13H2,1H3,(H2,22,25)
• InChIKey: NLPIUILAFPRGKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.509502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2480464
• LogD (pH = 7.4): -0.0058257016
• Log P: 2.2811565
• 摩尔折射率: 93.4065 cm^3
• 极化性: 35.041813 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.6
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 8