N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine

• ChemBase编号: 473671
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: C(c1cnc(N2CC(NCc3cc4c(OCCO4)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCCC(C1)NCc1ccc2c(c1)OCCO2)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c21-20(22,23)15-4-6-19(25-12-15)26-7-1-2-16(13-26)24-11-14-3-5-17-18(10-14)28-9-8-27-17/h3-6,10,12,16,24H,1-2,7-9,11,13H2
• InChIKey: YCQAOCBRVUYIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55218714
• LogD (pH = 7.4): 1.8614432
• Log P: 3.67469
• 摩尔折射率: 100.1225 cm^3
• 极化性: 37.36636 Å^3
• 极化表面积: 46.62 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: 4
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.51
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4