N-(4-methoxyphenyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-amine

• ChemBase编号: 856123
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H21F3N2O/c1-25-15-6-4-13(5-7-15)23-14-3-2-10-24(11-14)12-16-17(20)8-9-18(21)19(16)22/h4-9,14,23H,2-3,10-12H2,1H3
• InChIKey: CDSDWYJZONKCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxyphenyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-(4-methoxyphenyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-amine
• 别名: N-(4-methoxyphenyl)-1-(2,3,6-trifluorobenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.668671
• LogD (pH = 7.4): 3.8404245
• Log P: 3.9251406
• 摩尔折射率: 93.2071 cm^3
• 极化性: 34.454987 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.64
• LOG S: -4.16
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4