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

• ChemBase编号: 729096
• 分子式: C20H25F2N5O
• 平均质量: 389.4422064
• 单一同位素质量: 389.20271689
• SMILES: N1(C(=O)Cn2ncnc2)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)Cn1cncn1
• InChI: InChI=1S/C20H25F2N5O/c21-18-3-1-2-17(20(18)22)10-25-7-4-15(5-8-25)16-6-9-26(11-16)19(28)12-27-14-23-13-24-27/h1-3,13-16H,4-12H2
• InChIKey: OZTNSZPODYXPRN-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)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-(2,3-difluorobenzyl)-4-[1-(1H-1,2,4-triazol-1-ylacetyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6063066
• LogD (pH = 7.4): 1.1030548
• Log P: 1.5883178
• 摩尔折射率: 114.5682 cm^3
• 极化性: 38.61287 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.66
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5