1-(pyrrolidin-1-yl)-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 512774
• 分子式: C19H25F3N2O
• 平均质量: 354.4098096
• 单一同位素质量: 354.19189809
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H25F3N2O/c20-16-6-7-17(21)19(22)15(16)13-23-9-3-4-14(12-23)5-8-18(25)24-10-1-2-11-24/h6-7,14H,1-5,8-13H2
• InChIKey: IKWZERJXRRKJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propan-1-one
• 别名: 3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-(2,3,6-trifluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8362335
• LogD (pH = 7.4): 3.0719225
• Log P: 3.1731899
• 摩尔折射率: 91.8875 cm^3
• 极化性: 34.608643 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.77
• LOG S: -3.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5