1-[2-({[4-(difluoromethoxy)-2-methylphenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 513181
• 分子式: C17H24F2N4O3
• 平均质量: 370.3942664
• 单一同位素质量: 370.18164709
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2c(cc(OC(F)F)cc2)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)OC(F)F)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H24F2N4O3/c1-11-9-13(26-16(18)19)4-5-14(11)22-17(25)21-6-8-23-7-2-3-12(10-23)15(20)24/h4-5,9,12,16H,2-3,6-8,10H2,1H3,(H2,20,24)(H2,21,22,25)
• InChIKey: IAMGTPILKYTBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[4-(difluoromethoxy)-2-methylphenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({[4-(difluoromethoxy)-2-methylphenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[({[4-(difluoromethoxy)-2-methylphenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.21942
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.95909387
• LogD (pH = 7.4): 0.80690044
• Log P: 1.8243151
• 摩尔折射率: 94.0769 cm^3
• 极化性: 35.082638 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.66
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7