1-cyclopropanecarbonyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 686163
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: C(=O)(N1CCC(C(=O)NCC2(c3c(F)cccc3)CCCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C22H29FN2O2/c23-19-6-2-1-5-18(19)22(11-3-4-12-22)15-24-20(26)16-9-13-25(14-10-16)21(27)17-7-8-17/h1-2,5-6,16-17H,3-4,7-15H2,(H,24,26)
• InChIKey: ACJOUEYWUALRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.173462
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.010925
• LogD (pH = 7.4): 3.0109255
• Log P: 3.0109255
• 摩尔折射率: 102.6128 cm^3
• 极化性: 39.686882 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5