3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 825406
• 分子式: C23H35F2N3O2
• 平均质量: 423.5397064
• 单一同位素质量: 423.26973382
• SMILES: N1(C(CNC(=O)CCC2CCN(Cc3c(OC(F)F)cccc3)CC2)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C23H35F2N3O2/c1-2-28-13-5-7-20(28)16-26-22(29)10-9-18-11-14-27(15-12-18)17-19-6-3-4-8-21(19)30-23(24)25/h3-4,6,8,18,20,23H,2,5,7,9-17H2,1H3,(H,26,29)
• InChIKey: FSHANVCYOABKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-{1-[2-(difluoromethoxy)benzyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.951012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9925421
• LogD (pH = 7.4): 1.4372262
• Log P: 3.6477609
• 摩尔折射率: 115.3286 cm^3
• 极化性: 44.514908 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -3.52
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9