3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 331398
• 分子式: C22H33ClFN3O
• 平均质量: 409.9683232
• 单一同位素质量: 409.22961859
• SMILES: c1(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)c(F)cccc1Cl
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C22H33ClFN3O/c1-2-27-12-4-5-18(27)15-25-22(28)9-8-17-10-13-26(14-11-17)16-19-20(23)6-3-7-21(19)24/h3,6-7,17-18H,2,4-5,8-16H2,1H3,(H,25,28)
• InChIKey: JBQNCVLWGWHZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.310407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5355251
• LogD (pH = 7.4): 1.7841821
• Log P: 3.6254206
• 摩尔折射率: 113.8777 cm^3
• 极化性: 44.12341 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -3.41
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7