N-({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 738471
• 分子式: C17H22ClFN2O
• 平均质量: 324.8207832
• 单一同位素质量: 324.14046923
• SMILES: C1(C(=O)NCC2CN(Cc3cc(c(cc3)Cl)F)CCC2)CC1
• Canonical SMILES: O=C(C1CC1)NCC1CCCN(C1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H22ClFN2O/c18-15-6-3-12(8-16(15)19)10-21-7-1-2-13(11-21)9-20-17(22)14-4-5-14/h3,6,8,13-14H,1-2,4-5,7,9-11H2,(H,20,22)
• InChIKey: MQMYEEHUVNHKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-{[1-(4-chloro-3-fluorobenzyl)piperidin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.640987
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0698503
• LogD (pH = 7.4): 2.6678717
• Log P: 2.9733672
• 摩尔折射率: 86.5659 cm^3
• 极化性: 33.42959 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.56
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5