N-[3-(dimethylamino)propyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 780526
• 分子式: C19H30F3N3
• 平均质量: 357.4568096
• 单一同位素质量: 357.23918264
• SMILES: C(c1cc(CN2CC(N(CCCN(C)C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(CCCN(C1CCCN(C1)Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C19H30F3N3/c1-23(2)10-6-11-24(3)18-9-5-12-25(15-18)14-16-7-4-8-17(13-16)19(20,21)22/h4,7-8,13,18H,5-6,9-12,14-15H2,1-3H3
• InChIKey: KMPNDMNCMHGXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}-1,3-propanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5344489
• LogD (pH = 7.4): 0.16495037
• Log P: 3.3553045
• 摩尔折射率: 98.6892 cm^3
• 极化性: 37.195724 Å^3
• 极化表面积: 9.72 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: 0
• Log P: 4.55
• LOG S: -1.57
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6