1-[3-({[(2,3,6-trifluorophenyl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol

• ChemBase编号: 471976
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: N1(c2c(CNCc3c(c(ccc3F)F)F)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H20F3N3O/c19-15-5-6-16(20)17(21)14(15)10-22-9-12-3-1-7-23-18(12)24-8-2-4-13(25)11-24/h1,3,5-7,13,22,25H,2,4,8-11H2
• InChIKey: ZMEQZELAGAFZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(2,3,6-trifluorophenyl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[3-({[(2,3,6-trifluorophenyl)methyl]amino}methyl)pyridin-2-yl]piperidin-3-ol
• 别名: 1-(3-{[(2,3,6-trifluorobenzyl)amino]methyl}-2-pyridinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3916541
• LogD (pH = 7.4): 2.7985044
• Log P: 2.9444652
• 摩尔折射率: 90.6565 cm^3
• 极化性: 33.547962 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.86
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5