1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 477219
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: C1(C(=O)N2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)(CC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H27FN4O2/c21-15-3-5-16(6-4-15)23-10-12-24(13-11-23)17-2-1-9-25(14-17)19(27)20(7-8-20)18(22)26/h3-6,17H,1-2,7-14H2,(H2,22,26)
• InChIKey: NGXLCBXXWOWTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.159058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5037083
• LogD (pH = 7.4): 1.1398888
• Log P: 1.5027751
• 摩尔折射率: 101.6942 cm^3
• 极化性: 38.699997 Å^3
• 极化表面积: 69.88 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.89
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4