1-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 447431
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: C1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H21FN2O3/c18-13-3-5-14(6-4-13)23-11-12-2-1-9-20(10-12)16(22)17(7-8-17)15(19)21/h3-6,12H,1-2,7-11H2,(H2,19,21)
• InChIKey: JFLGKTTZSGBOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.4346949
• Log P: 1.4346949
• 摩尔折射率: 82.6187 cm^3
• 极化性: 31.945412 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.69492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4346949

Provided by Chembridge

• Log P: 0.92
• LOG S: -2.32
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1