N-cyclohexyl-4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxamide

• ChemBase编号: 498003
• 分子式: C21H31FN4O2
• 平均质量: 390.4948432
• 单一同位素质量: 390.24310447
• SMILES: C(=O)(N1CCC(NCC(=O)NCc2c(F)cccc2)CC1)NC1CCCCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CNC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H31FN4O2/c22-19-9-5-4-6-16(19)14-24-20(27)15-23-17-10-12-26(13-11-17)21(28)25-18-7-2-1-3-8-18/h4-6,9,17-18,23H,1-3,7-8,10-15H2,(H,24,27)(H,25,28)
• InChIKey: OLOGEJOHKZNHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-[({[(2-fluorophenyl)methyl]carbamoyl}methyl)amino]piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-({2-[(2-fluorobenzyl)amino]-2-oxoethyl}amino)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496706
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5109802
• LogD (pH = 7.4): -0.017453732
• Log P: 1.5121149
• 摩尔折射率: 106.6358 cm^3
• 极化性: 41.246628 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.97
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6