N3-{[1-(2-fluorophenyl)cyclopentyl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 708944
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)N)CC(C(=O)NCC2(c3c(F)cccc3)CCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C19H26FN3O2/c20-16-8-2-1-7-15(16)19(9-3-4-10-19)13-22-17(24)14-6-5-11-23(12-14)18(21)25/h1-2,7-8,14H,3-6,9-13H2,(H2,21,25)(H,22,24)
• InChIKey: JKGGJXZJWPTATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[1-(2-fluorophenyl)cyclopentyl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[1-(2-fluorophenyl)cyclopentyl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-{[1-(2-fluorophenyl)cyclopentyl]methyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.863114
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0534909
• LogD (pH = 7.4): 2.053491
• Log P: 2.053491
• 摩尔折射率: 93.7363 cm^3
• 极化性: 36.048294 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.92
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4