1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 600617
• 分子式: C21H27F2N5O
• 平均质量: 403.4687864
• 单一同位素质量: 403.21836695
• SMILES: N1(C(=O)CCn2ncnc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)CCn1ncnc1
• InChI: InChI=1S/C21H27F2N5O/c22-19-3-1-2-18(21(19)23)12-26-8-4-16(5-9-26)17-6-10-27(13-17)20(29)7-11-28-15-24-14-25-28/h1-3,14-17H,4-13H2
• InChIKey: BYENYOAMUIAXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 1-(2,3-difluorobenzyl)-4-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-pyrrolidinyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36933225
• LogD (pH = 7.4): 1.3400669
• Log P: 1.8253305
• 摩尔折射率: 119.2676 cm^3
• 极化性: 40.442833 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.06
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6