methyl 5-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 571160
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: N1(C(=O)CCCC(=O)OC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N2O3/c1-24-17(23)6-2-5-16(22)21-9-3-4-13(11-21)20-12-7-8-14(18)15(19)10-12/h7-8,10,13,20H,2-6,9,11H2,1H3
• InChIKey: GRPGDBNTAAJMBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8501756
• LogD (pH = 7.4): 1.8577591
• Log P: 1.8578566
• 摩尔折射率: 86.4495 cm^3
• 极化性: 32.429333 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.47
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6