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

• ChemBase编号: 456939
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: C(=O)(C1CC1)Nc1cc(N2CCC(NCc3ccc(F)cc3)CC2)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O/c23-18-8-4-16(5-9-18)15-24-19-10-12-26(13-11-19)21-3-1-2-20(14-21)25-22(27)17-6-7-17/h1-5,8-9,14,17,19,24H,6-7,10-13,15H2,(H,25,27)
• InChIKey: GFWOMCVEGRDRCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4270808
• LogD (pH = 7.4): 1.4865102
• Log P: 3.6097295
• 摩尔折射率: 107.7342 cm^3
• 极化性: 40.38873 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.2
• LOG S: -5.32
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6