4-[(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)methyl]pyridine

• ChemBase编号: 561972
• 分子式: C22H27F2N3
• 平均质量: 371.4666864
• 单一同位素质量: 371.21730432
• SMILES: c1(c(c(F)ccc1)F)CN1CCC(C2CN(Cc3ccncc3)CC2)CC1
• Canonical SMILES: Fc1c(cccc1F)CN1CCC(CC1)C1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C22H27F2N3/c23-21-3-1-2-20(22(21)24)16-26-11-6-18(7-12-26)19-8-13-27(15-19)14-17-4-9-25-10-5-17/h1-5,9-10,18-19H,6-8,11-16H2
• InChIKey: WJPURXPYRCUOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)methyl]pyridine
• IUPAC传统名: 4-[(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)methyl]pyridine
• 别名: 4-({3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8309679
• LogD (pH = 7.4): 1.1413424
• Log P: 3.452309
• 摩尔折射率: 105.1763 cm^3
• 极化性: 40.168293 Å^3
• 极化表面积: 19.37 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: 0
• Log P: 3.69
• LOG S: -3.3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5