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

• ChemBase编号: 373147
• 分子式: C18H24ClFN2O
• 平均质量: 338.8473632
• 单一同位素质量: 338.1561193
• SMILES: c1(CN2CC(CCC(=O)NC3CC3)CCC2)c(F)cccc1Cl
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H24ClFN2O/c19-16-4-1-5-17(20)15(16)12-22-10-2-3-13(11-22)6-9-18(23)21-14-7-8-14/h1,4-5,13-14H,2-3,6-12H2,(H,21,23)
• InChIKey: BAAWBXBRAJQFTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4198169
• LogD (pH = 7.4): 3.0200133
• Log P: 3.3279216
• 摩尔折射率: 91.033 cm^3
• 极化性: 35.245895 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6