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

• ChemBase编号: 335084
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: C(=O)(Nc1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCc1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3O/c25-20-7-5-18(6-8-20)17-26-21-13-15-28(16-14-21)23-11-9-22(10-12-23)27-24(29)19-3-1-2-4-19/h5-12,19,21,26H,1-4,13-17H2,(H,27,29)
• InChIKey: RJLYCHPXXHZBQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3131802
• LogD (pH = 7.4): 2.375607
• Log P: 4.498867
• 摩尔折射率: 116.9362 cm^3
• 极化性: 44.07133 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: 4.32
• LOG S: -5.99
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6